3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid

C14H9NO3S — CID 141481149

IUPAC3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H9NO3S/c16-11-6-5-8(14(17)18)7-9(11)13-15-10-3-1-2-4-12(10)19-13/h1-7,16H,(H,17,18)
InChIKeyNIAKBRFBJNGJRR-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.37
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid

3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid (PubChem CID 141481149) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
PubChem CID141481149
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H9NO3S/c16-11-6-5-8(14(17)18)7-9(11)13-15-10-3-1-2-4-12(10)19-13/h1-7,16H,(H,17,18)
InChIKeyNIAKBRFBJNGJRR-UHFFFAOYSA-N
XLogP3.37
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
CID 135799721
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid (CID 141481149) is 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid?
The InChIKey is NIAKBRFBJNGJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-11-6-5-8(14(17)18)7-9(11)13-15-10-3-1-2-4-12(10)19-13/h1-7,16H,(H,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid?
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid has a molecular weight of 271.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid is sourced from PubChem (CID 141481149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).