Back to Search
Phthalylsulfathiazole
CAS: 85-73-4 | C17H13N3O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-73-4
Molecular Formula:
C17H13N3O5S2
Molecular Weight:
403.4410000000001 g/mol
Names and Synonyms:
Phthalylsulfathiazole
Common Name
2-([4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl]carbamoyl)benzoic acid
Synonym
2-[[4-(1,3-Thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
Synonym
NSC 683525
Synonym
NSC 66454
Synonym
Sulphaphthalyl
Synonym
Ftalil-Septol
Synonym
Phtalazol
Synonym
Ftalil-Esteve
Synonym
Ftalysept
Synonym
Thalinil
Synonym
Phthalidin
Synonym
Ftalazol
Synonym
Phthalylsulphathiazole
Synonym
Ultratiazol
Synonym
4′-(2-Thiazolylsulfamyl)phthalanilic acid
Synonym
4′-(2-Thiazolylsulfamoyl)phthalanilic acid
Synonym
Thalistatyl
Synonym
Thalistanin
Synonym
Thalazole
Synonym
Taloudron
Synonym
Talidine
Synonym
Taleudron
Synonym
Sulftalyl
Synonym
Sulfathalidine
Synonym
Sulfaphthalazole
Synonym
Sulfacetil
Synonym
Phthalylsulfonazole
Synonym
Phthalylsulfathiazole
Synonym
2-(N4-Phthalylsulfanilamido)thiazole
Synonym
Phthalylnorsulfazole
Synonym
2-(N4-Phthalylaminobenzenesulfonamide)thiazole
Synonym
Phthalazol
Synonym
Intestiazol
Synonym
Entexidina
Synonym
Entero-sulfina
Synonym
Enteramida
Synonym
Cremothalidine
Synonym
(o-Carboxybenzoyl)-p-aminophenylsulfonamidothiazole
Synonym
AFI-Ftalyl
Synonym
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid
Synonym
Phthalanilic acid, 4′-(2-thiazolylsulfamoyl)-
Synonym
Benzoic acid, 2-[[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]carbonyl]-
Synonym
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI:
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 403.44 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=CC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3 None | Legacy Database |
| cas-inchi | InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) None | Legacy Database |
| cas-inchi-key | InChIKey=PBMSWVPMRUJMPE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 273 °C None | Legacy Database |
| cas-name | Phthalylsulfathiazole None | Legacy Database |
| LogP | 2.894400000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 403.4410000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 403.02966251600003 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 125.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 100.71900000000001 | RDKit |