ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C29H36BrN5O4S — CID 46505533

About ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 46505533) has the molecular formula C29H36BrN5O4S and a molecular weight of 630.61 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 46505533
• Molecular Formula: C29H36BrN5O4S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.17
• IUPAC Name: ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(Br)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1
• InChI: InChI=1S/C29H36BrN5O4S/c1-3-32-16-18-33(19-17-32)14-5-15-34-25(20-26(36)31-23-10-8-22(30)9-11-23)27(37)35(29(34)40)24-12-6-21(7-13-24)28(38)39-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,31,36)
• InChIKey: NTAQMIOTFUKDBI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 46505533) is ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(Br)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1.

What is the InChIKey of ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is NTAQMIOTFUKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN5O4S/c1-3-32-16-18-33(19-17-32)14-5-15-34-25(20-26(36)31-23-10-8-22(30)9-11-23)27(37)35(29(34)40)24-12-6-21(7-13-24)28(38)39-4-2/h6-13,25H,3-5,14-20H2,1-2H3,(H,31,36).

What are the key properties of ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 630.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 46505533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).