[(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C34H32N2O5S — CID 144983482

About [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 144983482) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 144983482
• Molecular Formula: C34H32N2O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.20
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3ccc(O)cc3)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C34H32N2O5S/c1-4-36-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)36)34(40)30(35-41-22(3)37)17-18-42-26-13-11-25(38)12-14-26/h6,8-16,19-20,38H,4-5,7,17-18H2,1-3H3/b35-30+
• InChIKey: FVALXPQWXQYPFJ-WUZYOQQESA-N
• XLogP: 7.65
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 144983482) is [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3ccc(O)cc3)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is FVALXPQWXQYPFJ-WUZYOQQESA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-4-36-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)36)34(40)30(35-41-22(3)37)17-18-42-26-13-11-25(38)12-14-26/h6,8-16,19-20,38H,4-5,7,17-18H2,1-3H3/b35-30+.

What are the key properties of [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 580.71 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-4-(4-hydroxyphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 144983482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).