(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one

C33H29ClN2O4S — CID 172933674

About (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one

(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one (PubChem CID 172933674) has the molecular formula C33H29ClN2O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one.

Molecular Properties

• Compound Name: (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one
• PubChem CID: 172933674
• Molecular Formula: C33H29ClN2O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.15
• IUPAC Name: (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one
• SMILES: CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)O)cc2c2cc(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C33H29ClN2O4S/c1-3-36-30-15-9-23(32(38)22-7-5-4-6-8-22)19-27(30)28-20-24(10-16-31(28)36)33(39)29(35-40-21(2)37)17-18-41-26-13-11-25(34)12-14-26/h4-16,19-21,37H,3,17-18H2,1-2H3/b35-29+
• InChIKey: JPFHTWGSLBUGFL-OZMGXUMRSA-N
• XLogP: 7.77
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one?

The IUPAC name of (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one (CID 172933674) is (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one.

What is the SMILES notation for (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one?

The canonical SMILES for (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one is CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)O)cc2c2cc(C(=O)c3ccccc3)ccc21.

What is the InChIKey of (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one?

The InChIKey is JPFHTWGSLBUGFL-OZMGXUMRSA-N. The full InChI is InChI=1S/C33H29ClN2O4S/c1-3-36-30-15-9-23(32(38)22-7-5-4-6-8-22)19-27(30)28-20-24(10-16-31(28)36)33(39)29(35-40-21(2)37)17-18-41-26-13-11-25(34)12-14-26/h4-16,19-21,37H,3,17-18H2,1-2H3/b35-29+.

What are the key properties of (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one?

(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one has a molecular weight of 585.13 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one is sourced from PubChem (CID 172933674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).