[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

C20H15ClN2O4S — CID 27142592

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15ClN2O4S/c1-12(24)15-4-2-3-5-16(15)22-18(25)10-27-20(26)17-11-28-19(23-17)13-6-8-14(21)9-7-13/h2-9,11H,10H2,1H3,(H,22,25)
InChIKeyPBLCMSWHDWFMOS-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.46
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27142592) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID27142592
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15ClN2O4S/c1-12(24)15-4-2-3-5-16(15)22-18(25)10-27-20(26)17-11-28-19(23-17)13-6-8-14(21)9-7-13/h2-9,11H,10H2,1H3,(H,22,25)
InChIKeyPBLCMSWHDWFMOS-UHFFFAOYSA-N
XLogP4.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 27142592) is [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PBLCMSWHDWFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-12(24)15-4-2-3-5-16(15)22-18(25)10-27-20(26)17-11-28-19(23-17)13-6-8-14(21)9-7-13/h2-9,11H,10H2,1H3,(H,22,25).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 414.87 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).