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Sulfathiazole

CAS: 72-14-0 | C9H9N3O2S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 72-14-0
Molecular Formula: C9H9N3O2S2
Molecular Weight: 255.32400000000004 g/mol

Names and Synonyms:

Sulfathiazole
Benzenesulfonamide, 4-amino-N-2-thiazolyl-
Sulfanilamide, N1-2-thiazolyl-
Sulfanilamide, N1-4-thiazolin-2-ylidene-
4-Amino-N-2-thiazolylbenzenesulfonamide
M&B 760
2090 R.P.
Ciba 3714
2-(p-Aminobenzenesulphonamido)thiazole
Azoseptale
Chemosept
Cibazol
Duatok
Eleudron
Neostrepsan
Norsulfasol
Norsulfazole
Planomide
Poliseptil
Streptosilthiazole
2-Sulfanilamidothiazole
2-(Sulfanilylamino)thiazole
Sulfathiazol
Sulfathiazole
Sulphathiazole
Sulzol
Thiacoccine
Thiazamide
Thiozamide
Sulfanilamidothiazole
Norsulfazol
N1-(2-Thiazolyl)sulfanilamide
Estafilol
Azoquimiol
Thiasulfol
Dulana
Wintrazole
Sanotiazol
Sulfocerol
2-(p-Aminobenzenesulfonamido)thiazole
2-Sulfathiazole
Sulfavitina
M and B 760
Sulfamul
Enterobiocine
NSC 31812
NSC 683531
4-[(1,3-Thiazol-2-yl)aminosulfonyl]aniline
N-(Thiazol-2-yl)-4-aminobenzenesulfonamide
4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
p-Amino-N-(2-thiazolyl)benzenesulfonamide

Identifiers:

SMILES:
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChI:
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 255.32400000000004 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 255.013618528 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 16 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 5 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 85.08 Ų RDKit

Physical Properties

Property Value Source
LogP 1.5261 RDKit
molecular_mass 255.32 g/mol Legacy Database
density 1.53 g/cm³ Legacy Database
cas-canonical-smile O=S(=O)(NC1=NC=CS1)C2=CC=C(N)C=C2 None Legacy Database
cas-density 1.53 g/cm3 None Legacy Database
cas-inchi InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) None Legacy Database
cas-inchi-key InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N None Legacy Database
cas-melting-point 202-202.5 °C None Legacy Database
cas-name Sulfathiazole None Legacy Database

Molar

Property Value Source
Molar Refractivity 63.77690000000001 RDKit

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