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

C20H17ClN2O3S — CID 8617500

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H17ClN2O3S/c1-13-23-18(15-5-3-2-4-6-15)19(27-13)20(25)26-12-17(24)22-11-14-7-9-16(21)10-8-14/h2-10H,11-12H2,1H3,(H,22,24)
InChIKeyAILGZCDYQFZWOX-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.25
Rot. Bonds6

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8617500) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8617500
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H17ClN2O3S/c1-13-23-18(15-5-3-2-4-6-15)19(27-13)20(25)26-12-17(24)22-11-14-7-9-16(21)10-8-14/h2-10H,11-12H2,1H3,(H,22,24)
InChIKeyAILGZCDYQFZWOX-UHFFFAOYSA-N
XLogP4.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617753
[2-oxo-2-(propylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617909
[2-(2-methoxyethylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617788
[2-(3-chloroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617453
[2-(2-fluoroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617683
[2-(2-chlorophenyl)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617882
[2-(2,6-diethylanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617601
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618474
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617925
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617906
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618238
N-benzyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 2461104

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8617500) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)s1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is AILGZCDYQFZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-13-23-18(15-5-3-2-4-6-15)19(27-13)20(25)26-12-17(24)22-11-14-7-9-16(21)10-8-14/h2-10H,11-12H2,1H3,(H,22,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8617500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).