[(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate

C39H35ClN2O4S — CID 144783255

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 144783255) has the molecular formula C39H35ClN2O4S and a molecular weight of 663.24 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 144783255
• Molecular Formula: C39H35ClN2O4S
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.20
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate
• SMILES: C=C/C(=C\C=C/C)N(c1ccc(C(=O)/C(CCSc2ccc(Cl)cc2)=N/OC(C)=O)cc1)c1ccc(C(=O)c2ccccc2C)cc1
• InChI: InChI=1S/C39H35ClN2O4S/c1-5-7-11-32(6-2)42(33-19-13-29(14-20-33)38(44)36-12-9-8-10-27(36)3)34-21-15-30(16-22-34)39(45)37(41-46-28(4)43)25-26-47-35-23-17-31(40)18-24-35/h5-24H,2,25-26H2,1,3-4H3/b7-5-,32-11+,41-37+
• InChIKey: ADLIIEWFXDIGCY-BLSDEALOSA-N
• XLogP: 9.95
• TPSA: 76.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate (CID 144783255) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate is C=C/C(=C\C=C/C)N(c1ccc(C(=O)/C(CCSc2ccc(Cl)cc2)=N/OC(C)=O)cc1)c1ccc(C(=O)c2ccccc2C)cc1.

What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is ADLIIEWFXDIGCY-BLSDEALOSA-N. The full InChI is InChI=1S/C39H35ClN2O4S/c1-5-7-11-32(6-2)42(33-19-13-29(14-20-33)38(44)36-12-9-8-10-27(36)3)34-21-15-30(16-22-34)39(45)37(41-46-28(4)43)25-26-47-35-23-17-31(40)18-24-35/h5-24H,2,25-26H2,1,3-4H3/b7-5-,32-11+,41-37+.

What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 663.24 g/mol, XLogP of 9.95, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 144783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).