[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C36H32Cl2N2O6S3 — CID 172945447

About [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 172945447) has the molecular formula C36H32Cl2N2O6S3 and a molecular weight of 755.77 g/mol. Its IUPAC name is [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 172945447
• Molecular Formula: C36H32Cl2N2O6S3
• Molecular Weight: 755.77 g/mol
• Exact Mass: 754.08
• IUPAC Name: [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)C1=CC=C(Sc2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2)CC1
• InChI: InChI=1S/C36H32Cl2N2O6S3/c1-23(41)45-39-33(19-21-47-29-15-7-27(37)8-16-29)35(43)25-3-11-31(12-4-25)49-32-13-5-26(6-14-32)36(44)34(40-46-24(2)42)20-22-48-30-17-9-28(38)10-18-30/h3-5,7-13,15-18H,6,14,19-22H2,1-2H3/b39-33+,40-34+
• InChIKey: ZBBNUXPXGDBHQU-CFTRLRGZSA-N
• XLogP: 9.64
• TPSA: 111.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.77
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 172945447) is [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)C1=CC=C(Sc2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2)CC1.

What is the InChIKey of [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is ZBBNUXPXGDBHQU-CFTRLRGZSA-N. The full InChI is InChI=1S/C36H32Cl2N2O6S3/c1-23(41)45-39-33(19-21-47-29-15-7-27(37)8-16-29)35(43)25-3-11-31(12-4-25)49-32-13-5-26(6-14-32)36(44)34(40-46-24(2)42)20-22-48-30-17-9-28(38)10-18-30/h3-5,7-13,15-18H,6,14,19-22H2,1-2H3/b39-33+,40-34+.

What are the key properties of [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 755.77 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylcyclohexa-1,3-dien-1-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 172945447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).