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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 Mass
- 403.44 g/mol
Identifiers
CAS Registry Number
85-73-4
SMILES
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI Key
PBMSWVPMRUJMPE-UHFFFAOYSA-N
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)
Names and Synonyms
- Phthalylsulfathiazole Common Name
- Benzoic acid, 2-[[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]carbonyl]- Synonym
- Phthalanilic acid, 4′-(2-thiazolylsulfamoyl)- Synonym
- 2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid Synonym
- AFI-Ftalyl Synonym
- (o-Carboxybenzoyl)-p-aminophenylsulfonamidothiazole Synonym
- Cremothalidine Synonym
- Enteramida Synonym
- Entero-sulfina Synonym
- Entexidina Synonym
- Intestiazol Synonym
- Phthalazol Synonym
- 2-(N4-Phthalylaminobenzenesulfonamide)thiazole Synonym
- Phthalylnorsulfazole Synonym
- 2-(N4-Phthalylsulfanilamido)thiazole Synonym
- Phthalylsulfathiazole Synonym
- Phthalylsulfonazole Synonym
- Sulfacetil Synonym
- Sulfaphthalazole Synonym
- Sulfathalidine Synonym
- Sulftalyl Synonym
- Taleudron Synonym
- Talidine Synonym
- Taloudron Synonym
- Thalazole Synonym
- Thalistanin Synonym
- Thalistatyl Synonym
- 4′-(2-Thiazolylsulfamoyl)phthalanilic acid Synonym
- 4′-(2-Thiazolylsulfamyl)phthalanilic acid Synonym
- Ultratiazol Synonym
- Phthalylsulphathiazole Synonym
- Ftalazol Synonym
- Phthalidin Synonym
- Thalinil Synonym
- Ftalysept Synonym
- Ftalil-Esteve Synonym
- Phtalazol Synonym
- Ftalil-Septol Synonym
- Sulphaphthalyl Synonym
- NSC 66454 Synonym
- NSC 683525 Synonym
- 2-[[4-(1,3-Thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid Synonym
- 2-([4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl]carbamoyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.44 g/mol | CAS Common Chemistry |
| 403.4410000000001 g/mol | RDKit | |
| 403.441 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 |
| 2.8944 | RDKit | |
| Molar Refractivity | 100.71900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 403.02966251600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
