7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one

C24H20N2OS — CID 11101054

IUPAC7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one
SMILESCc1ccc(/N=C2/C=C(c3ccccc3)N(c3ccccc3)C(=O)CS2)cc1
InChIInChI=1S/C24H20N2OS/c1-18-12-14-20(15-13-18)25-23-16-22(19-8-4-2-5-9-19)26(24(27)17-28-23)21-10-6-3-7-11-21/h2-16H,17H2,1H3/b25-23-
InChIKeyORAASOMPTIDQQL-BZZOAKBMSA-N
MW384.50 g/mol
LogP5.85
Rot. Bonds3

About 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one

7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one (PubChem CID 11101054) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one.

Molecular Properties

Compound Name7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one
PubChem CID11101054
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one
SMILESCc1ccc(/N=C2/C=C(c3ccccc3)N(c3ccccc3)C(=O)CS2)cc1
InChIInChI=1S/C24H20N2OS/c1-18-12-14-20(15-13-18)25-23-16-22(19-8-4-2-5-9-19)26(24(27)17-28-23)21-10-6-3-7-11-21/h2-16H,17H2,1H3/b25-23-
InChIKeyORAASOMPTIDQQL-BZZOAKBMSA-N
XLogP5.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one 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

(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium
CID 23241591
[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride
CID 11486972
(2Z)-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5456730
4-[(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 166643267
(6R)-6-(4-methylphenyl)-3-phenyl-2-phenylimino-1,3-thiazinan-4-one
CID 27506150
2-(dimethylhydrazinylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 72741463
3,6-bis(4-methylphenyl)-1,4-diphenylpyrrolo[3,2-b]pyrrole-2,5-dione
CID 10552238
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 20607089
1,5-diphenylpyrrole-2,3-dione
CID 10467233
2-(2-hydroxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 4149001
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373
2-cyclopropylimino-3-phenyl-1,3-thiazolidin-4-one
CID 59813928

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one?
The IUPAC name of 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one (CID 11101054) is 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one.
What is the SMILES notation for 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one?
The canonical SMILES for 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one is Cc1ccc(/N=C2/C=C(c3ccccc3)N(c3ccccc3)C(=O)CS2)cc1.
What is the InChIKey of 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one?
The InChIKey is ORAASOMPTIDQQL-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H20N2OS/c1-18-12-14-20(15-13-18)25-23-16-22(19-8-4-2-5-9-19)26(24(27)17-28-23)21-10-6-3-7-11-21/h2-16H,17H2,1H3/b25-23-.
What are the key properties of 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one?
7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one has a molecular weight of 384.50 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one is sourced from PubChem (CID 11101054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).