1,3-benzothiazole-2-carboxylic acid

1,3-benzothiazole-2-carboxylic acid

CAS: 3622-04-6

Formula: C8H5NO2S

SMILES: OC(=O)C1=NC2=CC=CC=C2S1

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

InChI: InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)

Composition: C (53.62%), H (2.81%), N (7.82%), O (17.86%), S (17.89%)

Molar Mass: 179.19

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	179.004099579
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	UUVDQMYRPUHXPB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.86
Topological Polar Surface Area	50.19
Polarizability	17.99
Ring Count	2
Rotatable Bond Count	1

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