[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate

C39H33ClN2O4S — CID 89134486

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate (PubChem CID 89134486) has the molecular formula C39H33ClN2O4S and a molecular weight of 661.22 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate
• PubChem CID: 89134486
• Molecular Formula: C39H33ClN2O4S
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.18
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate
• SMILES: C=C/C=C(\C=C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C39H33ClN2O4S/c1-5-10-26(6-2)39(45)46-41-34(21-22-47-30-17-15-29(40)16-18-30)38(44)28-14-20-36-33(24-28)32-23-27(13-19-35(32)42(36)7-3)37(43)31-12-9-8-11-25(31)4/h5-6,8-20,23-24H,1-2,7,21-22H2,3-4H3/b26-10+,41-34+
• InChIKey: OGJSCNGSFMVFFN-LDDNJYCQSA-N
• XLogP: 9.57
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	9.57
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': 'Michael_acceptor_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 [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate (CID 89134486) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate.

What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate is C=C/C=C(\C=C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?

The InChIKey is OGJSCNGSFMVFFN-LDDNJYCQSA-N. The full InChI is InChI=1S/C39H33ClN2O4S/c1-5-10-26(6-2)39(45)46-41-34(21-22-47-30-17-15-29(40)16-18-30)38(44)28-14-20-36-33(24-28)32-23-27(13-19-35(32)42(36)7-3)37(43)31-12-9-8-11-25(31)4/h5-6,8-20,23-24H,1-2,7,21-22H2,3-4H3/b26-10+,41-34+.

What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate has a molecular weight of 661.22 g/mol, XLogP of 9.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate is sourced from PubChem (CID 89134486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).