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

C39H34N2O4S — CID 89027894

IUPAC[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCSc1ccc(C)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=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+
InChIKeyXEAIGKXSEJWWCR-UKRDSVFVSA-N
MW626.78 g/mol
LogP9.29
Rot. Bonds12

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 CID89027894
Molecular FormulaC39H34N2O4S
Molecular Weight626.78 g/mol
Exact Mass626.22
IUPAC Name[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCSc1ccc(C)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=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+
InChIKeyXEAIGKXSEJWWCR-UKRDSVFVSA-N
XLogP9.29
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).