4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid

C23H20N2O2S — CID 89482235

IUPAC4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc(CCCCc4cccnc4)cc3s2)cc1
InChIInChI=1S/C23H20N2O2S/c26-23(27)19-10-8-18(9-11-19)22-25-20-12-7-16(14-21(20)28-22)4-1-2-5-17-6-3-13-24-15-17/h3,6-15H,1-2,4-5H2,(H,26,27)
InChIKeyXEEDQGIXMRDDKP-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.62
Rot. Bonds7

About 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid

4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid (PubChem CID 89482235) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
PubChem CID89482235
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc(CCCCc4cccnc4)cc3s2)cc1
InChIInChI=1S/C23H20N2O2S/c26-23(27)19-10-8-18(9-11-19)22-25-20-12-7-16(14-21(20)28-22)4-1-2-5-17-6-3-13-24-15-17/h3,6-15H,1-2,4-5H2,(H,26,27)
InChIKeyXEEDQGIXMRDDKP-UHFFFAOYSA-N
XLogP5.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid (CID 89482235) is 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccc(CCCCc4cccnc4)cc3s2)cc1.
What is the InChIKey of 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid?
The InChIKey is XEEDQGIXMRDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-23(27)19-10-8-18(9-11-19)22-25-20-12-7-16(14-21(20)28-22)4-1-2-5-17-6-3-13-24-15-17/h3,6-15H,1-2,4-5H2,(H,26,27).
What are the key properties of 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid?
4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid is sourced from PubChem (CID 89482235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).