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

C38H29ClN2O4S — CID 76562828

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

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 76562828) has the molecular formula C38H29ClN2O4S and a molecular weight of 645.18 g/mol. Its IUPAC name is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate
• PubChem CID: 76562828
• Molecular Formula: C38H29ClN2O4S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.15
• IUPAC Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C38H29ClN2O4S/c1-2-41-34-19-13-27(36(42)25-9-5-3-6-10-25)23-31(34)32-24-28(14-20-35(32)41)37(43)33(21-22-46-30-17-15-29(39)16-18-30)40-45-38(44)26-11-7-4-8-12-26/h3-20,23-24H,2,21-22H2,1H3
• InChIKey: HMVBOTALMRNHFR-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	9.28
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] benzoate?

The IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate (CID 76562828) is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate.

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

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

The InChIKey is HMVBOTALMRNHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29ClN2O4S/c1-2-41-34-19-13-27(36(42)25-9-5-3-6-10-25)23-31(34)32-24-28(14-20-35(32)41)37(43)33(21-22-46-30-17-15-29(39)16-18-30)40-45-38(44)26-11-7-4-8-12-26/h3-20,23-24H,2,21-22H2,1H3.

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

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 645.18 g/mol, XLogP of 9.28, 11 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] benzoate is sourced from PubChem (CID 76562828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).