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Molecule
Succinylsulfathiazole
CAS: 116-43-8 · C13H13N3O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-43-8
- Molecular Formula
- C13H13N3O5S2
- Molecular Mass
- 355.40 g/mol
Identifiers
CAS Registry Number
116-43-8
SMILES
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI Key
SKVLYVHULOWXTD-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
Names and Synonyms
- Succinylsulfathiazole Common Name
- Butanoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]- Synonym
- Succinanilic acid, 4′-(2-thiazolylsulfamoyl)- Synonym
- 4-Oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]butanoic acid Synonym
- Kaoxidin Synonym
- Kaoxidine Synonym
- 2-(N4-Succinylsulfanilamido)thiazole Synonym
- Succinylsulfathiazole Synonym
- Succinylsulphathiazole Synonym
- Sulfasuccithiazole Synonym
- Sulfasuxidine Synonym
- Sulfenterone Synonym
- Thiacyl Synonym
- 4′-(2-Thiazolylsulfamoyl)succinanilic acid Synonym
- p-2-Thiazolylsulfamylsuccinanilic acid Synonym
- Sulfasuccidine Synonym
- Colistatin Synonym
- Cremosuxidine Synonym
- Rolsul Synonym
- Sulfadigesin Synonym
- Sulfasuccidin Synonym
- Sulfasuccinil Synonym
- NSC 14193 Synonym
- NSC 163939 Synonym
- 3-([4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl]carbamoyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.40 g/mol | CAS Common Chemistry |
| 355.39700000000005 g/mol | RDKit | |
| 355.397 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=SKVLYVHULOWXTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193.5 °C | CAS Common Chemistry |
| Name | Succinylsulfathiazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.46 Ų | RDKit |
| LogP | 1.7471999999999996 | RDKit |
| 1.7472 | RDKit | |
| Molar Refractivity | 84.86400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 355.02966251600003 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.
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MW = 355.40 g/mol. Edit any field — others recompute live.
