(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium

C24H21N2OS+ — CID 23241591

IUPAC(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium
SMILESCc1ccc(/[NH+]=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/p+1/b25-23-
InChIKeyORAASOMPTIDQQL-BZZOAKBMSA-O
MW385.51 g/mol
LogP3.93
Rot. Bonds3

About (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium

(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium (PubChem CID 23241591) has the molecular formula C24H21N2OS+ and a molecular weight of 385.51 g/mol. Its IUPAC name is (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium.

Molecular Properties

Compound Name(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium
PubChem CID23241591
Molecular FormulaC24H21N2OS+
Molecular Weight385.51 g/mol
Exact Mass385.14
IUPAC Name(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium
SMILESCc1ccc(/[NH+]=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/p+1/b25-23-
InChIKeyORAASOMPTIDQQL-BZZOAKBMSA-O
XLogP3.93
TPSA34.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium?
The IUPAC name of (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium (CID 23241591) is (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium.
What is the SMILES notation for (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium?
The canonical SMILES for (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium is Cc1ccc(/[NH+]=C2/C=C(c3ccccc3)N(c3ccccc3)C(=O)CS2)cc1.
What is the InChIKey of (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium?
The InChIKey is ORAASOMPTIDQQL-BZZOAKBMSA-O. 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/p+1/b25-23-.
What are the key properties of (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium?
(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium has a molecular weight of 385.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium is sourced from PubChem (CID 23241591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).