[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate

C33H24ClF3N2O4S — CID 76562930

About [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate (PubChem CID 76562930) has the molecular formula C33H24ClF3N2O4S and a molecular weight of 637.08 g/mol. Its IUPAC name is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
• PubChem CID: 76562930
• Molecular Formula: C33H24ClF3N2O4S
• Molecular Weight: 637.08 g/mol
• Exact Mass: 636.11
• IUPAC Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C33H24ClF3N2O4S/c1-2-39-28-14-8-21(30(40)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)39)31(41)27(38-43-32(42)33(35,36)37)16-17-44-24-12-10-23(34)11-13-24/h3-15,18-19H,2,16-17H2,1H3
• InChIKey: LQNWWDNPLWRZJO-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.08
LogP ≤ 5	8.53
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-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate (CID 76562930) is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21.

What is the InChIKey of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate?

The InChIKey is LQNWWDNPLWRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N2O4S/c1-2-39-28-14-8-21(30(40)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)39)31(41)27(38-43-32(42)33(35,36)37)16-17-44-24-12-10-23(34)11-13-24/h3-15,18-19H,2,16-17H2,1H3.

What are the key properties of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate?

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate has a molecular weight of 637.08 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 76562930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).