[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate

C24H23NO2S — CID 89076645

IUPAC[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate
SMILESC/C(=N\OC(=O)c1ccccc1)C(C)(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO2S/c1-18(25-27-23(26)19-10-6-4-7-11-19)24(2,3)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17H,1-3H3/b25-18+
InChIKeyPUGZPYJFIKNFTC-XIEYBQDHSA-N
MW389.52 g/mol
LogP6.35
Rot. Bonds6

About [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate

[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate (PubChem CID 89076645) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate
PubChem CID89076645
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate
SMILESC/C(=N\OC(=O)c1ccccc1)C(C)(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO2S/c1-18(25-27-23(26)19-10-6-4-7-11-19)24(2,3)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17H,1-3H3/b25-18+
InChIKeyPUGZPYJFIKNFTC-XIEYBQDHSA-N
XLogP6.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407
ethyl 4-phenylsulfanylbenzoate
CID 15573904
[(Z)-[acetamido(phenyl)methylidene]amino] benzoate
CID 135525655
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
phenylsulfanylbenzene;urea
CID 161199097
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate (CID 89076645) is [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate is C/C(=N\OC(=O)c1ccccc1)C(C)(C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate?
The InChIKey is PUGZPYJFIKNFTC-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-18(25-27-23(26)19-10-6-4-7-11-19)24(2,3)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17H,1-3H3/b25-18+.
What are the key properties of [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate?
[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate has a molecular weight of 389.52 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate is sourced from PubChem (CID 89076645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).