[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C39H34N2O4S — CID 89027894

About [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 89027894) has the molecular formula C39H34N2O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 89027894
• Molecular Formula: C39H34N2O4S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.22
• IUPAC Name: [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\CCSc1ccc(C)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1
• InChI: InChI=1S/C39H34N2O4S/c1-27-13-23-35(24-14-27)46-26-25-37(40-45-29(3)42)39(44)31-17-21-34(22-18-31)41(32-10-5-4-6-11-32)33-19-15-30(16-20-33)38(43)36-12-8-7-9-28(36)2/h4-24H,25-26H2,1-3H3/b40-37+
• InChIKey: XEAIGKXSEJWWCR-UKRDSVFVSA-N
• XLogP: 9.29
• TPSA: 76.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	9.29
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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 89027894) is [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CCSc1ccc(C)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1.

What is the InChIKey of [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is XEAIGKXSEJWWCR-UKRDSVFVSA-N. The full InChI is InChI=1S/C39H34N2O4S/c1-27-13-23-35(24-14-27)46-26-25-37(40-45-29(3)42)39(44)31-17-21-34(22-18-31)41(32-10-5-4-6-11-32)33-19-15-30(16-20-33)38(43)36-12-8-7-9-28(36)2/h4-24H,25-26H2,1-3H3/b40-37+.

What are the key properties of [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 626.78 g/mol, XLogP of 9.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 89027894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).