[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate

C34H30ClNO4S2 — CID 76782050

About [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate

[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate (PubChem CID 76782050) has the molecular formula C34H30ClNO4S2 and a molecular weight of 616.20 g/mol. Its IUPAC name is [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
• PubChem CID: 76782050
• Molecular Formula: C34H30ClNO4S2
• Molecular Weight: 616.20 g/mol
• Exact Mass: 615.13
• IUPAC Name: [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)ON=C(CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H30ClNO4S2/c1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23/h4-20H,21-22H2,1-3H3
• InChIKey: SPWWXIHVFNTHRB-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 72.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.20
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate?

The IUPAC name of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate (CID 76782050) is [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate.

What is the SMILES notation for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate?

The canonical SMILES for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON=C(CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate?

The InChIKey is SPWWXIHVFNTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClNO4S2/c1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23/h4-20H,21-22H2,1-3H3.

What are the key properties of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate?

[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 616.20 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 76782050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).