4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid

C15H11FN2O2S — CID 16780292

IUPAC4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(-c2csc(-c3cccc(F)c3)n2)cc1C(=O)O
InChIInChI=1S/C15H11FN2O2S/c1-18-7-10(6-13(18)15(19)20)12-8-21-14(17-12)9-3-2-4-11(16)5-9/h2-8H,1H3,(H,19,20)
InChIKeyQPVNBPKBYUNHPI-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.65
Rot. Bonds3

About 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid

4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 16780292) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid
PubChem CID16780292
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(-c2csc(-c3cccc(F)c3)n2)cc1C(=O)O
InChIInChI=1S/C15H11FN2O2S/c1-18-7-10(6-13(18)15(19)20)12-8-21-14(17-12)9-3-2-4-11(16)5-9/h2-8H,1H3,(H,19,20)
InChIKeyQPVNBPKBYUNHPI-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid (CID 16780292) is 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(-c2csc(-c3cccc(F)c3)n2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is QPVNBPKBYUNHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-18-7-10(6-13(18)15(19)20)12-8-21-14(17-12)9-3-2-4-11(16)5-9/h2-8H,1H3,(H,19,20).
What are the key properties of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid?
4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 16780292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).