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

C34H31ClN2O4S — CID 138510789

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

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate (PubChem CID 138510789) has the molecular formula C34H31ClN2O4S and a molecular weight of 599.15 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
• PubChem CID: 138510789
• Molecular Formula: C34H31ClN2O4S
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.17
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(C(O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C34H31ClN2O4S/c1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26/h5-16,19-20,34,40H,4,17-18H2,1-3H3/b36-30+
• InChIKey: XRTYFFIMKNXOIB-FMIFUCRQSA-N
• XLogP: 8.14
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate (CID 138510789) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate.

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

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)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-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate?

The InChIKey is XRTYFFIMKNXOIB-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H31ClN2O4S/c1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26/h5-16,19-20,34,40H,4,17-18H2,1-3H3/b36-30+.

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

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate has a molecular weight of 599.15 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate is sourced from PubChem (CID 138510789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).