[(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

C34H32N2O4S — CID 58527849

About [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

[(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 58527849) has the molecular formula C34H32N2O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 58527849
• Molecular Formula: C34H32N2O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.21
• IUPAC Name: [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)/C(CCSC3C=CC=CC3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C34H32N2O4S/c1-4-36-31-16-14-24(33(38)27-13-9-8-10-22(27)2)20-28(31)29-21-25(15-17-32(29)36)34(39)30(35-40-23(3)37)18-19-41-26-11-6-5-7-12-26/h5-11,13-17,20-21,26H,4,12,18-19H2,1-3H3/b35-30+
• InChIKey: FRTAYJWTACXGJJ-WUZYOQQESA-N
• XLogP: 7.46
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	7.46
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 [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 58527849) is [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)/C(CCSC3C=CC=CC3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is FRTAYJWTACXGJJ-WUZYOQQESA-N. The full InChI is InChI=1S/C34H32N2O4S/c1-4-36-31-16-14-24(33(38)27-13-9-8-10-22(27)2)20-28(31)29-21-25(15-17-32(29)36)34(39)30(35-40-23(3)37)18-19-41-26-11-6-5-7-12-26/h5-11,13-17,20-21,26H,4,12,18-19H2,1-3H3/b35-30+.

What are the key properties of [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 564.71 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-cyclohexa-2,4-dien-1-ylsulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 58527849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).