4-methyl-1,3-benzothiazole-2-carboxylic acid

4-methyl-1,3-benzothiazole-2-carboxylic acid

CAS: 3507-47-9

Formula: C9H7NO2S

SMILES: CC1=C2N=C(SC2=CC=C1)C(O)=O

IUPAC: 4-methyl-1,3-benzothiazole-2-carboxylic acid

InChI: InChI=1S/C9H7NO2S/c1-5-3-2-4-6-7(5)10-8(13-6)9(11)12/h2-4H,1H3,(H,11,12)

Composition: C (55.95%), H (3.65%), N (7.25%), O (16.56%), S (16.59%)

Molar Mass: 193.22

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	193.019749643
Formal Charge	0
FSP3	0.11
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	OGZSALMHZWEKSS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.9
Topological Polar Surface Area	50.19
Polarizability	19.75
Ring Count	2
Rotatable Bond Count	1

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