2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

C27H33Cl2N5O3S — CID 98182682

About 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 98182682) has the molecular formula C27H33Cl2N5O3S and a molecular weight of 578.57 g/mol. Its IUPAC name is 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 98182682
• Molecular Formula: C27H33Cl2N5O3S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CCN1CCN(CCCN2C(=S)N(c3ccc(OC)c(Cl)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H33Cl2N5O3S/c1-3-31-13-15-32(16-14-31)11-4-12-33-23(18-25(35)30-20-7-5-19(28)6-8-20)26(36)34(27(33)38)21-9-10-24(37-2)22(29)17-21/h5-10,17,23H,3-4,11-16,18H2,1-2H3,(H,30,35)/t23-/m0/s1
• InChIKey: BSYTWOPNHKXWEW-QHCPKHFHSA-N
• XLogP: 4.36
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	4.36
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 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (CID 98182682) is 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is CCN1CCN(CCCN2C(=S)N(c3ccc(OC)c(Cl)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is BSYTWOPNHKXWEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3S/c1-3-31-13-15-32(16-14-31)11-4-12-33-23(18-25(35)30-20-7-5-19(28)6-8-20)26(36)34(27(33)38)21-9-10-24(37-2)22(29)17-21/h5-10,17,23H,3-4,11-16,18H2,1-2H3,(H,30,35)/t23-/m0/s1.

What are the key properties of 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 578.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).