[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate

C31H26ClNO3S2 — CID 129159667

About [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate

[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate (PubChem CID 129159667) has the molecular formula C31H26ClNO3S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
• PubChem CID: 129159667
• Molecular Formula: C31H26ClNO3S2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.10
• IUPAC Name: [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H26ClNO3S2/c1-22(34)36-33-27(19-20-37-28-17-11-26(32)12-18-28)21-23-7-13-29(14-8-23)38-30-15-9-25(10-16-30)31(35)24-5-3-2-4-6-24/h2-18H,19-21H2,1H3/b33-27+
• InChIKey: FTIHIOTYBAYVIF-MUGXBBEHSA-N
• XLogP: 8.37
• TPSA: 55.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate?

The IUPAC name of [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate (CID 129159667) is [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate?

The canonical SMILES for [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate?

The InChIKey is FTIHIOTYBAYVIF-MUGXBBEHSA-N. The full InChI is InChI=1S/C31H26ClNO3S2/c1-22(34)36-33-27(19-20-37-28-17-11-26(32)12-18-28)21-23-7-13-29(14-8-23)38-30-15-9-25(10-16-30)31(35)24-5-3-2-4-6-24/h2-18H,19-21H2,1H3/b33-27+.

What are the key properties of [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate?

[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate has a molecular weight of 560.14 g/mol, XLogP of 8.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate is sourced from PubChem (CID 129159667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).