[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C20H16ClFN2O3S — CID 55394652

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3S/c1-11-3-8-16(15(21)9-11)24-17(25)10-27-20(26)18-12(2)23-19(28-18)13-4-6-14(22)7-5-13/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyWLEMKEKHFWJPSB-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.01
Rot. Bonds5

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55394652) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55394652
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3S/c1-11-3-8-16(15(21)9-11)24-17(25)10-27-20(26)18-12(2)23-19(28-18)13-4-6-14(22)7-5-13/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyWLEMKEKHFWJPSB-UHFFFAOYSA-N
XLogP5.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954887
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512455
N-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27666998
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759267
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8647550
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55394652) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WLEMKEKHFWJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c1-11-3-8-16(15(21)9-11)24-17(25)10-27-20(26)18-12(2)23-19(28-18)13-4-6-14(22)7-5-13/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55394652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).