1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C17H15FN2OS — CID 8964900

IUPAC1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(F)c3)n2)c1C
InChIInChI=1S/C17H15FN2OS/c1-9-15(11(3)21)10(2)19-16(9)14-8-22-17(20-14)12-5-4-6-13(18)7-12/h4-8,19H,1-3H3
InChIKeyOLPHGRJBLNFLEM-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.76
Rot. Bonds3

About 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 8964900) has the molecular formula C17H15FN2OS and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID8964900
Molecular FormulaC17H15FN2OS
Molecular Weight314.38 g/mol
Exact Mass314.09
IUPAC Name1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(F)c3)n2)c1C
InChIInChI=1S/C17H15FN2OS/c1-9-15(11(3)21)10(2)19-16(9)14-8-22-17(20-14)12-5-4-6-13(18)7-12/h4-8,19H,1-3H3
InChIKeyOLPHGRJBLNFLEM-UHFFFAOYSA-N
XLogP4.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 8964900) is 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(F)c3)n2)c1C.
What is the InChIKey of 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is OLPHGRJBLNFLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-9-15(11(3)21)10(2)19-16(9)14-8-22-17(20-14)12-5-4-6-13(18)7-12/h4-8,19H,1-3H3.
What are the key properties of 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 314.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 8964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).