4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

C16H14N2O2S — CID 142463610

IUPAC4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C16H14N2O2S/c1-11-7-14(16(19)20)18(8-11)9-13-10-21-15(17-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJZQXPNGPTBXJIW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.67
Rot. Bonds4

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

4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 142463610) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID142463610
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C16H14N2O2S/c1-11-7-14(16(19)20)18(8-11)9-13-10-21-15(17-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJZQXPNGPTBXJIW-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
CID 157280577
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27041100
1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
CID 159771460
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
2-(3-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463181
3,5-dimethyl-N-[2-oxo-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethyl]benzamide
CID 24608847
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-1,3-thiazole
CID 56528659
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 142463610) is 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)n(Cc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is JZQXPNGPTBXJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-7-14(16(19)20)18(8-11)9-13-10-21-15(17-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 142463610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).