[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

C17H13FN2O3S — CID 9385936

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H13FN2O3S/c1-10(21)12-6-15(19-7-12)17(22)23-8-14-9-24-16(20-14)11-2-4-13(18)5-3-11/h2-7,9,19H,8H2,1H3
InChIKeyOCQIJYGWNADKGW-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.84
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385936) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385936
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H13FN2O3S/c1-10(21)12-6-15(19-7-12)17(22)23-8-14-9-24-16(20-14)11-2-4-13(18)5-3-11/h2-7,9,19H,8H2,1H3
InChIKeyOCQIJYGWNADKGW-UHFFFAOYSA-N
XLogP3.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385936) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is OCQIJYGWNADKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-10(21)12-6-15(19-7-12)17(22)23-8-14-9-24-16(20-14)11-2-4-13(18)5-3-11/h2-7,9,19H,8H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).