[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C19H12ClF2NO3S — CID 24558728

IUPAC[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12ClF2NO3S/c1-10-17(27-18(23-10)11-2-4-12(20)5-3-11)19(25)26-9-16(24)14-7-6-13(21)8-15(14)22/h2-8H,9H2,1H3
InChIKeyIYVHJZQTFBLRIL-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.09
Rot. Bonds5

About [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24558728) has the molecular formula C19H12ClF2NO3S and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24558728
Molecular FormulaC19H12ClF2NO3S
Molecular Weight407.83 g/mol
Exact Mass407.02
IUPAC Name[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12ClF2NO3S/c1-10-17(27-18(23-10)11-2-4-12(20)5-3-11)19(25)26-9-16(24)14-7-6-13(21)8-15(14)22/h2-8H,9H2,1H3
InChIKeyIYVHJZQTFBLRIL-UHFFFAOYSA-N
XLogP5.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394652
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 30388145
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824842
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46827513
[2-(2,4-difluorophenyl)-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572580
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 24558728) is [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IYVHJZQTFBLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2NO3S/c1-10-17(27-18(23-10)11-2-4-12(20)5-3-11)19(25)26-9-16(24)14-7-6-13(21)8-15(14)22/h2-8H,9H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 407.83 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24558728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).