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

C18H14ClFN2O2S — CID 8511353

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c(Cl)n1
InChIInChI=1S/C18H14ClFN2O2S/c1-10-7-11(2)21-16(19)15(10)18(23)24-8-14-9-25-17(22-14)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyHLCDMFGIFJHRQA-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.97
Rot. Bonds4

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511353) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511353
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c(Cl)n1
InChIInChI=1S/C18H14ClFN2O2S/c1-10-7-11(2)21-16(19)15(10)18(23)24-8-14-9-25-17(22-14)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyHLCDMFGIFJHRQA-UHFFFAOYSA-N
XLogP4.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.97
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-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 2-chloropyridine-3-carboxylate
CID 2119757
Ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2795964
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-YL)methyl 3,6-dichloropyridine-2-carboxylate
CID 25162639
4-[(4-chlorobenzyl)sulfanyl]-6-methylfuro[3,4-c]pyridin-3(1H)-one
CID 715205
Methyl 4-chloro-2-ethylsulfanyl-6-fluoroquinoline-3-carboxylate
CID 162691901
Methyl 4-chloro-2-ethylsulfanyl-5-fluoroquinoline-3-carboxylate
CID 175186934
Ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate
CID 176565680
Ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2795972
6-Methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 7164371
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7503990
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775901
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 7820669

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511353) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c(Cl)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is HLCDMFGIFJHRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c1-10-7-11(2)21-16(19)15(10)18(23)24-8-14-9-25-17(22-14)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 4.97, 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 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).