[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C21H18N2O4S2 — CID 55449479

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2csc(-c3ccccc3)n2)cc1NC(C)=O
InChIInChI=1S/C21H18N2O4S2/c1-13(24)22-16-10-15(8-9-19(16)28-2)18(25)11-27-21(26)17-12-29-20(23-17)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,24)
InChIKeyKTWISLJPIJLRQE-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.53
Rot. Bonds7

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 55449479) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID55449479
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2csc(-c3ccccc3)n2)cc1NC(C)=O
InChIInChI=1S/C21H18N2O4S2/c1-13(24)22-16-10-15(8-9-19(16)28-2)18(25)11-27-21(26)17-12-29-20(23-17)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,24)
InChIKeyKTWISLJPIJLRQE-UHFFFAOYSA-N
XLogP4.53
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 8807138
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789234
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837942
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838094
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135151
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824568
[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827232
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824580
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142592

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 55449479) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is CSc1ccc(C(=O)COC(=O)c2csc(-c3ccccc3)n2)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is KTWISLJPIJLRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-13(24)22-16-10-15(8-9-19(16)28-2)18(25)11-27-21(26)17-12-29-20(23-17)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).