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

C15H12N2O2S — CID 16780334

IUPAC4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cccc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)c1
InChIInChI=1S/C15H12N2O2S/c1-9-3-2-4-10(5-9)14-17-13(8-20-14)11-6-12(15(18)19)16-7-11/h2-8,16H,1H3,(H,18,19)
InChIKeyNTUFEUXFPPSPEV-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.81
Rot. Bonds3

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

4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 16780334) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID16780334
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cccc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)c1
InChIInChI=1S/C15H12N2O2S/c1-9-3-2-4-10(5-9)14-17-13(8-20-14)11-6-12(15(18)19)16-7-11/h2-8,16H,1H3,(H,18,19)
InChIKeyNTUFEUXFPPSPEV-UHFFFAOYSA-N
XLogP3.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 112723241
4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 45496738
4-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 79690297
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
[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-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 114896294
4-[2-(2-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 107924380
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543607
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79690281
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 16780334) is 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is Cc1cccc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is NTUFEUXFPPSPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9-3-2-4-10(5-9)14-17-13(8-20-14)11-6-12(15(18)19)16-7-11/h2-8,16H,1H3,(H,18,19).
What are the key properties of 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 16780334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).