(5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

C33H34N4O3S — CID 124921978

About (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

(5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (PubChem CID 124921978) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• PubChem CID: 124921978
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)CSC3=N/C(=C\c4ccc(C(C)C)cc4)C(=O)N3c3ccccc3)CC2)cc1
• InChI: InChI=1S/C33H34N4O3S/c1-23(2)26-11-9-25(10-12-26)21-30-32(40)37(29-7-5-4-6-8-29)33(34-30)41-22-31(39)36-19-17-35(18-20-36)28-15-13-27(14-16-28)24(3)38/h4-16,21,23H,17-20,22H2,1-3H3/b30-21-
• InChIKey: QJZUCTFFPSKQJP-OFWBYEQRSA-N
• XLogP: 5.84
• TPSA: 73.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (CID 124921978) is (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is CC(=O)c1ccc(N2CCN(C(=O)CSC3=N/C(=C\c4ccc(C(C)C)cc4)C(=O)N3c3ccccc3)CC2)cc1.

What is the InChIKey of (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The InChIKey is QJZUCTFFPSKQJP-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-23(2)26-11-9-25(10-12-26)21-30-32(40)37(29-7-5-4-6-8-29)33(34-30)41-22-31(39)36-19-17-35(18-20-36)28-15-13-27(14-16-28)24(3)38/h4-16,21,23H,17-20,22H2,1-3H3/b30-21-.

What are the key properties of (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

(5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 566.73 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 124921978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).