5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid

C16H13NO2S — CID 79818498

IUPAC5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
SMILESCc1ccc(Cc2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-10-6-7-11(8-12(10)16(18)19)9-15-17-13-4-2-3-5-14(13)20-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyNSVDRIWQUINWAG-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.89
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid

5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid (PubChem CID 79818498) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
PubChem CID79818498
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
SMILESCc1ccc(Cc2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-10-6-7-11(8-12(10)16(18)19)9-15-17-13-4-2-3-5-14(13)20-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyNSVDRIWQUINWAG-UHFFFAOYSA-N
XLogP3.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid
CID 79990783
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858572
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63941621
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid (CID 79818498) is 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid is Cc1ccc(Cc2nc3ccccc3s2)cc1C(=O)O.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid?
The InChIKey is NSVDRIWQUINWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-6-7-11(8-12(10)16(18)19)9-15-17-13-4-2-3-5-14(13)20-15/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid?
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid is sourced from PubChem (CID 79818498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).