[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate

C16H13FN2O2S — CID 7554490

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c1-19-8-2-3-14(19)16(20)21-9-13-10-22-15(18-13)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3
InChIKeyWUKCVMIZJOXVQI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.64
Rot. Bonds4

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 7554490) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID7554490
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c1-19-8-2-3-14(19)16(20)21-9-13-10-22-15(18-13)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3
InChIKeyWUKCVMIZJOXVQI-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate (CID 7554490) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is WUKCVMIZJOXVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-19-8-2-3-14(19)16(20)21-9-13-10-22-15(18-13)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 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 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).