ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C29H27N3O7S — CID 1265374

About ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 1265374) has the molecular formula C29H27N3O7S and a molecular weight of 561.62 g/mol. Its IUPAC name is ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 1265374
• Molecular Formula: C29H27N3O7S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.16
• IUPAC Name: ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=S)cc1
• InChI: InChI=1S/C29H27N3O7S/c1-3-37-28(35)19-5-9-21(10-6-19)32-27(34)23(15-26(33)30-20-7-11-22(36-2)12-8-20)31(29(32)40)16-18-4-13-24-25(14-18)39-17-38-24/h4-14,23H,3,15-17H2,1-2H3,(H,30,33)/t23-/m0/s1
• InChIKey: NHVRXKOEFPHKJJ-QHCPKHFHSA-N
• XLogP: 4.13
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 1265374) is ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(Cc3ccc4c(c3)OCO4)C2=S)cc1.

What is the InChIKey of ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is NHVRXKOEFPHKJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N3O7S/c1-3-37-28(35)19-5-9-21(10-6-19)32-27(34)23(15-26(33)30-20-7-11-22(36-2)12-8-20)31(29(32)40)16-18-4-13-24-25(14-18)39-17-38-24/h4-14,23H,3,15-17H2,1-2H3,(H,30,33)/t23-/m0/s1.

What are the key properties of ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 561.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 1265374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).