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Phthalylsulfathiazole
CAS: 85-73-4 | C17H13N3O5S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
85-73-4
Molecular Formula:
C17H13N3O5S2
Molecular Mass:
403.44 g/mol
Names and Synonyms:
Phthalylsulfathiazole
Benzoic acid, 2-[[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]carbonyl]-
Phthalanilic acid, 4′-(2-thiazolylsulfamoyl)-
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid
AFI-Ftalyl
(o-Carboxybenzoyl)-p-aminophenylsulfonamidothiazole
Cremothalidine
Enteramida
Entero-sulfina
Entexidina
Intestiazol
Phthalazol
2-(N4-Phthalylaminobenzenesulfonamide)thiazole
Phthalylnorsulfazole
2-(N4-Phthalylsulfanilamido)thiazole
Phthalylsulfathiazole
Phthalylsulfonazole
Sulfacetil
Sulfaphthalazole
Sulfathalidine
Sulftalyl
Taleudron
Talidine
Taloudron
Thalazole
Thalistanin
Thalistatyl
4′-(2-Thiazolylsulfamoyl)phthalanilic acid
4′-(2-Thiazolylsulfamyl)phthalanilic acid
Ultratiazol
Phthalylsulphathiazole
Ftalazol
Phthalidin
Thalinil
Ftalysept
Ftalil-Esteve
Phtalazol
Ftalil-Septol
Sulphaphthalyl
NSC 66454
NSC 683525
2-[[4-(1,3-Thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
2-([4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl]carbamoyl)benzoic acid
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)
Key Properties
Melting Point
273 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.44 g/mol | CAS Common Chemistry |
| 403.4410000000001 g/mol | RDKit | |
| 403.02966251600003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=PBMSWVPMRUJMPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273 °C | CAS Common Chemistry |
| Name | Phthalylsulfathiazole | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.46 Ų | RDKit |
| LogP | 2.894400000000001 | RDKit |
| Molar Refractivity | 100.71900000000001 | RDKit |
