(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one

C32H29ClN2O3S — CID 172982708

About (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one

(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one (PubChem CID 172982708) has the molecular formula C32H29ClN2O3S and a molecular weight of 557.12 g/mol. Its IUPAC name is (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one.

Molecular Properties

• Compound Name: (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one
• PubChem CID: 172982708
• Molecular Formula: C32H29ClN2O3S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.16
• IUPAC Name: (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one
• SMILES: CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC)cc2c2cc(C(O)c3ccccc3)ccc21
• InChI: InChI=1S/C32H29ClN2O3S/c1-3-35-29-15-9-22(31(36)21-7-5-4-6-8-21)19-26(29)27-20-23(10-16-30(27)35)32(37)28(34-38-2)17-18-39-25-13-11-24(33)12-14-25/h4-16,19-20,31,36H,3,17-18H2,1-2H3/b34-28+
• InChIKey: ILAHTDISVUBVKN-CDSHQWRTSA-N
• XLogP: 7.92
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one?

The IUPAC name of (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one (CID 172982708) is (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one.

What is the SMILES notation for (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one?

The canonical SMILES for (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one is CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC)cc2c2cc(C(O)c3ccccc3)ccc21.

What is the InChIKey of (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one?

The InChIKey is ILAHTDISVUBVKN-CDSHQWRTSA-N. The full InChI is InChI=1S/C32H29ClN2O3S/c1-3-35-29-15-9-22(31(36)21-7-5-4-6-8-21)19-26(29)27-20-23(10-16-30(27)35)32(37)28(34-38-2)17-18-39-25-13-11-24(33)12-14-25/h4-16,19-20,31,36H,3,17-18H2,1-2H3/b34-28+.

What are the key properties of (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one?

(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one has a molecular weight of 557.12 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[hydroxy(phenyl)methyl]carbazol-3-yl]-2-methoxyiminobutan-1-one is sourced from PubChem (CID 172982708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).