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Succinylsulfathiazole
CAS: 116-43-8 | C13H13N3O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-43-8
Molecular Formula:
C13H13N3O5S2
Molecular Mass:
355.40 g/mol
Names and Synonyms:
Succinylsulfathiazole
Butanoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]-
Succinanilic acid, 4′-(2-thiazolylsulfamoyl)-
4-Oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]butanoic acid
Kaoxidin
Kaoxidine
2-(N4-Succinylsulfanilamido)thiazole
Succinylsulfathiazole
Succinylsulphathiazole
Sulfasuccithiazole
Sulfasuxidine
Sulfenterone
Thiacyl
4′-(2-Thiazolylsulfamoyl)succinanilic acid
p-2-Thiazolylsulfamylsuccinanilic acid
Sulfasuccidine
Colistatin
Cremosuxidine
Rolsul
Sulfadigesin
Sulfasuccidin
Sulfasuccinil
NSC 14193
NSC 163939
3-([4-[(1,3-Thiazol-2-yl)sulfamoyl]phenyl]carbamoyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
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)
Key Properties
Melting Point
193.5 °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 | 355.40 g/mol | CAS Common Chemistry |
| 355.39700000000005 g/mol | RDKit | |
| 355.02966251600003 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 |
| Molar Refractivity | 84.86400000000003 | RDKit |
