[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate

C39H33ClN2O4S2 — CID 172987288

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate (PubChem CID 172987288) has the molecular formula C39H33ClN2O4S2 and a molecular weight of 693.29 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
• PubChem CID: 172987288
• Molecular Formula: C39H33ClN2O4S2
• Molecular Weight: 693.29 g/mol
• Exact Mass: 692.16
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2c2cc(C(O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C39H33ClN2O4S2/c1-3-42-36-19-11-27(38(44)26-9-15-32(16-10-26)48-31-7-5-4-6-8-31)23-33(36)34-24-28(12-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-30-17-13-29(40)14-18-30/h4-20,23-24,39,45H,3,21-22H2,1-2H3/b41-35+
• InChIKey: HASZTHQQTPZKDG-IFEQKJQJSA-N
• XLogP: 9.98
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.29
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate (CID 172987288) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2c2cc(C(O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

The InChIKey is HASZTHQQTPZKDG-IFEQKJQJSA-N. The full InChI is InChI=1S/C39H33ClN2O4S2/c1-3-42-36-19-11-27(38(44)26-9-15-32(16-10-26)48-31-7-5-4-6-8-31)23-33(36)34-24-28(12-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-30-17-13-29(40)14-18-30/h4-20,23-24,39,45H,3,21-22H2,1-2H3/b41-35+.

What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate has a molecular weight of 693.29 g/mol, XLogP of 9.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate is sourced from PubChem (CID 172987288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).