[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate

C16H10ClFN2O2S — CID 8017822

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)nc1
InChIInChI=1S/C16H10ClFN2O2S/c17-14-6-3-11(7-19-14)16(21)22-8-13-9-23-15(20-13)10-1-4-12(18)5-2-10/h1-7,9H,8H2
InChIKeyLMWSZOHABHCAOO-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.35
Rot. Bonds4

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 8017822) has the molecular formula C16H10ClFN2O2S and a molecular weight of 348.79 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID8017822
Molecular FormulaC16H10ClFN2O2S
Molecular Weight348.79 g/mol
Exact Mass348.01
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)nc1
InChIInChI=1S/C16H10ClFN2O2S/c17-14-6-3-11(7-19-14)16(21)22-8-13-9-23-15(20-13)10-1-4-12(18)5-2-10/h1-7,9H,8H2
InChIKeyLMWSZOHABHCAOO-UHFFFAOYSA-N
XLogP4.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate (CID 8017822) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)nc1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is LMWSZOHABHCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2S/c17-14-6-3-11(7-19-14)16(21)22-8-13-9-23-15(20-13)10-1-4-12(18)5-2-10/h1-7,9H,8H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 4.35, 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 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).