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

C27H24N2O3S2 — CID 42112455

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

[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 42112455) has the molecular formula C27H24N2O3S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 42112455
• Molecular Formula: C27H24N2O3S2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.12
• IUPAC Name: [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1nc(CSc2ccc(C(=O)OCC(=O)Nc3ccccc3Cc3ccccc3)cc2)cs1
• InChI: InChI=1S/C27H24N2O3S2/c1-19-28-23(17-33-19)18-34-24-13-11-21(12-14-24)27(31)32-16-26(30)29-25-10-6-5-9-22(25)15-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3,(H,29,30)
• InChIKey: ABGXRYLUPDWTIZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 42112455) is [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

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

The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OCC(=O)Nc3ccccc3Cc3ccccc3)cc2)cs1.

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

The InChIKey is ABGXRYLUPDWTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S2/c1-19-28-23(17-33-19)18-34-24-13-11-21(12-14-24)27(31)32-16-26(30)29-25-10-6-5-9-22(25)15-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3,(H,29,30).

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

[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 488.63 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 42112455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).