[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C25H27N3O4S2 — CID 31167511

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 31167511) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 31167511
• Molecular Formula: C25H27N3O4S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.14
• IUPAC Name: [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)cc1
• InChI: InChI=1S/C25H27N3O4S2/c1-4-28(5-2)24(30)18-6-10-20(11-7-18)27-23(29)14-32-25(31)19-8-12-22(13-9-19)34-16-21-15-33-17(3)26-21/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,29)
• InChIKey: VHMSJYWPLGCGPO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 31167511) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)cc1.

What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is VHMSJYWPLGCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-4-28(5-2)24(30)18-6-10-20(11-7-18)27-23(29)14-32-25(31)19-8-12-22(13-9-19)34-16-21-15-33-17(3)26-21/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,29).

What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 497.64 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 31167511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).