[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C26H22N2O4S — CID 55393089

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H22N2O4S/c1-17-13-14-22(31-2)20(15-17)27-24(29)23(18-9-5-3-6-10-18)32-26(30)21-16-33-25(28-21)19-11-7-4-8-12-19/h3-16,23H,1-2H3,(H,27,29)
InChIKeyKDPNWQBXNWRVBH-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.66
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 55393089) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID55393089
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H22N2O4S/c1-17-13-14-22(31-2)20(15-17)27-24(29)23(18-9-5-3-6-10-18)32-26(30)21-16-33-25(28-21)19-11-7-4-8-12-19/h3-16,23H,1-2H3,(H,27,29)
InChIKeyKDPNWQBXNWRVBH-UHFFFAOYSA-N
XLogP5.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46645446
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-thiophen-3-ylacetate
CID 7765424
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23794735
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33120915
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 46675416
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 55393089) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is KDPNWQBXNWRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-17-13-14-22(31-2)20(15-17)27-24(29)23(18-9-5-3-6-10-18)32-26(30)21-16-33-25(28-21)19-11-7-4-8-12-19/h3-16,23H,1-2H3,(H,27,29).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55393089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).