4-(4,5-Dimethylthiazol-2-ylamino)benzoic Acid - CAS 100142-85-6

Catalog:	BB063068
Product Name:	4-(4,5-Dimethylthiazol-2-ylamino)benzoic Acid
CAS:	100142-85-6
Synonyms:	4-[(4,5-Dimethyl-2-thiazolyl)amino]-benzoic Acid; p-[(4,5-dimethyl-2-thiazolyl)amino]-benzoic Acid

Technical Data

IUPAC Name:	4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoic acid
Description:	4-(4,5-Dimethylthiazol-2-ylamino)benzoic acid is used in the preparation of 2-arylamino--4,5-dimethylthiazoles and 2-alkylamino-4,5-dimethylthiazoles.
Molecular Weight:	248.3
Molecular Formula:	C12H12N2O2S
Canonical SMILES:	CC1=C(SC(=N1)NC2=CC=C(C=C2)C(=O)O)C
InChI:	InChI=1S/C12H12N2O2S/c1-7-8(2)17-12(13-7)14-10-5-3-9(4-6-10)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChI Key:	WLHWGCUWEBQIQP-UHFFFAOYSA-N
References:	Mathes, R.A., et al. J. Am. Chem Soc., 74, 3867 (1952).

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	248.0619488
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	248.0619488
Rotatable Bond Count:	3
Topological Polar Surface Area:	90.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2