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

C16H9Cl2FN2O2S — CID 9115936

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C16H9Cl2FN2O2S/c17-12-5-6-13(18)21-14(12)16(22)23-7-11-8-24-15(20-11)9-1-3-10(19)4-2-9/h1-6,8H,7H2
InChIKeyZVTRXPYKMJVZHY-UHFFFAOYSA-N
MW383.23 g/mol
LogP5.01
Rot. Bonds4

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate (PubChem CID 9115936) has the molecular formula C16H9Cl2FN2O2S and a molecular weight of 383.23 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
PubChem CID9115936
Molecular FormulaC16H9Cl2FN2O2S
Molecular Weight383.23 g/mol
Exact Mass381.97
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C16H9Cl2FN2O2S/c17-12-5-6-13(18)21-14(12)16(22)23-7-11-8-24-15(20-11)9-1-3-10(19)4-2-9/h1-6,8H,7H2
InChIKeyZVTRXPYKMJVZHY-UHFFFAOYSA-N
XLogP5.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509046
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-YL)methyl 3,6-dichloropyridine-2-carboxylate
CID 25162639
[4-(Methoxymethyl)-1,3-thiazol-2-yl] 4-(3,5-difluorophenyl)-6-methylpyridine-2-carboxylate
CID 91153232
Methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
CID 122476583
Methyl 2-(4-chloro-2-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
CID 122476776
Ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 122476866
Methyl 2-(2-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
CID 122477039
Methyl 2-(3-chloro-5-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
CID 122477162
Methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate
CID 142714102
Methyl 6-(2-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate
CID 142714110
Methyl 2-(6-methoxycarbonyl-2-phenyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 11164059
Tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 177464985

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate (CID 9115936) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ZVTRXPYKMJVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN2O2S/c17-12-5-6-13(18)21-14(12)16(22)23-7-11-8-24-15(20-11)9-1-3-10(19)4-2-9/h1-6,8H,7H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 5.01, 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 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 9115936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).