2-(1,3-benzothiazol-2-ylmethyl)benzoic acid

C15H11NO2S — CID 7130771

IUPAC2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c17-15(18)11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,17,18)
InChIKeyGUGMOJJRLDQPQR-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.59
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid

2-(1,3-benzothiazol-2-ylmethyl)benzoic acid (PubChem CID 7130771) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
PubChem CID7130771
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c17-15(18)11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,17,18)
InChIKeyGUGMOJJRLDQPQR-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzothiazole-6-carboxylic acid
CID 601670
2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
Ptp1B-IN-22
CID 742352
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
1,3-Benzothiazole-5-carboxylic acid
CID 2735460
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid (CID 7130771) is 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid is O=C(O)c1ccccc1Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid?
The InChIKey is GUGMOJJRLDQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-15(18)11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid?
2-(1,3-benzothiazol-2-ylmethyl)benzoic acid has a molecular weight of 269.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid is sourced from PubChem (CID 7130771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).