4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C14H9ClN2O2S — CID 112723241

IUPAC4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)c[nH]1
InChIInChI=1S/C14H9ClN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19)
InChIKeyMPUCMSDHSNPBCY-UHFFFAOYSA-N
MW304.76 g/mol
LogP4.16
Rot. Bonds3

About 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 112723241) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID112723241
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)c[nH]1
InChIInChI=1S/C14H9ClN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19)
InChIKeyMPUCMSDHSNPBCY-UHFFFAOYSA-N
XLogP4.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
4-(3-chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 83536330
4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79690297
4-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 114896294
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255
4-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79692348
4-[2-(2-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 107924380
4-(3-chlorophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 150697593
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79690281
[4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 63152339
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 112723241) is 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)c[nH]1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is MPUCMSDHSNPBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19).
What are the key properties of 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 304.76 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 112723241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).