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860344-61-2 | Benzoic acid, 3-[2-[(1-methylethyl)amino]-4-thiazolyl]-
CAS No: 860344-61-2 Catalog No: AG004LRP MDL No:
Product Description
Catalog Number:
AG004LRP
Chemical Name:
Benzoic acid, 3-[2-[(1-methylethyl)amino]-4-thiazolyl]-
CAS Number:
860344-61-2
Molecular Formula:
C13H14N2O2S
Molecular Weight:
262.3275
IUPAC Name:
3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
InChI:
InChI=1S/C13H14N2O2S/c1-8(2)14-13-15-11(7-18-13)9-4-3-5-10(6-9)12(16)17/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChI Key:
KNABHULPOUDVRX-UHFFFAOYSA-N
SMILES:
CC(Nc1scc(n1)c1cccc(c1)C(=O)O)C
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.078g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
262.327g/mol
Monoisotopic Mass:
262.078g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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