3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid

C18H16N2O3S — CID 51115526

IUPAC3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C
InChIInChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23)
InChIKeyMJZAEPAGNOCFCD-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.32
Rot. Bonds4

About 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid

3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 51115526) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID51115526
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C
InChIInChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23)
InChIKeyMJZAEPAGNOCFCD-UHFFFAOYSA-N
XLogP4.32
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-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

1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 8964900
1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 8891147
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
CID 9232946
1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 9398584
3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 63540780
3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152488
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8962447
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 60529021
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid (CID 51115526) is 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid is CC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C.
What is the InChIKey of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is MJZAEPAGNOCFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23).
What are the key properties of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 51115526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).