[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride

C24H21ClN2OS — CID 11486972

IUPAC[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride
SMILESCc1ccc(N2C(=O)CS/C(=[NH+]\c3ccccc3)C=C2c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C24H20N2OS.ClH/c1-18-12-14-21(15-13-18)26-22(19-8-4-2-5-9-19)16-23(28-17-24(26)27)25-20-10-6-3-7-11-20;/h2-16H,17H2,1H3;1H/b25-23-;
InChIKeyMNNGBZHAMCLQKH-ADYMNVQMSA-N
MW420.97 g/mol
LogP0.93
Rot. Bonds3

About [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride

[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride (PubChem CID 11486972) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride.

Molecular Properties

Compound Name[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride
PubChem CID11486972
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride
SMILESCc1ccc(N2C(=O)CS/C(=[NH+]\c3ccccc3)C=C2c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C24H20N2OS.ClH/c1-18-12-14-21(15-13-18)26-22(19-8-4-2-5-9-19)16-23(28-17-24(26)27)25-20-10-6-3-7-11-20;/h2-16H,17H2,1H3;1H/b25-23-;
InChIKeyMNNGBZHAMCLQKH-ADYMNVQMSA-N
XLogP0.93
TPSA34.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-(3-oxo-4,5-diphenyl-1,4-thiazepin-7-ylidene)azanium
CID 23241591
7-(4-methylphenyl)imino-4,5-diphenyl-1,4-thiazepin-3-one
CID 11101054
(2Z)-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5456730
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 20607089
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373
3,6-bis(4-methylphenyl)-1,4-diphenylpyrrolo[3,2-b]pyrrole-2,5-dione
CID 10552238
(2Z)-3-(4-methylphenyl)-2-[(naphthalen-2-ylamino)methylimino]-1,3-thiazolidin-4-one
CID 6443102
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
1,5-diphenylpyrrole-2,3-dione
CID 10467233
1-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 892975
2-(dimethylhydrazinylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 72741463
1-(4-methylphenyl)-3,4-diphenyl-2H-pyrrol-5-one
CID 71190811

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride?
The IUPAC name of [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride (CID 11486972) is [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride.
What is the SMILES notation for [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride?
The canonical SMILES for [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride is Cc1ccc(N2C(=O)CS/C(=[NH+]\c3ccccc3)C=C2c2ccccc2)cc1.[Cl-].
What is the InChIKey of [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride?
The InChIKey is MNNGBZHAMCLQKH-ADYMNVQMSA-N. The full InChI is InChI=1S/C24H20N2OS.ClH/c1-18-12-14-21(15-13-18)26-22(19-8-4-2-5-9-19)16-23(28-17-24(26)27)25-20-10-6-3-7-11-20;/h2-16H,17H2,1H3;1H/b25-23-;.
What are the key properties of [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride?
[4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride has a molecular weight of 420.97 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-3-oxo-5-phenyl-1,4-thiazepin-7-ylidene]-phenylazanium chloride is sourced from PubChem (CID 11486972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).