ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C24H24ClN3O5S — CID 42582970

About ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 42582970) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 42582970
• Molecular Formula: C24H24ClN3O5S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.11
• IUPAC Name: ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1
• InChI: InChI=1S/C24H24ClN3O5S/c1-3-33-23(31)14-4-6-15(7-5-14)26-21(29)13-19-22(30)28(24(34)27(19)16-8-9-16)17-10-11-20(32-2)18(25)12-17/h4-7,10-12,16,19H,3,8-9,13H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: BFZOHNCWOYNDIR-IBGZPJMESA-N
• XLogP: 4.02
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 42582970) is ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is BFZOHNCWOYNDIR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-3-33-23(31)14-4-6-15(7-5-14)26-21(29)13-19-22(30)28(24(34)27(19)16-8-9-16)17-10-11-20(32-2)18(25)12-17/h4-7,10-12,16,19H,3,8-9,13H2,1-2H3,(H,26,29)/t19-/m0/s1.

What are the key properties of ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 501.99 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42582970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).