6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one

C20H22ClN3O2S — CID 168861147

IUPAC6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(CCN2CCOCC2)SN3)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-4-16(18(21)12-14)15-3-5-19-17(13-15)20(25)24(27-22-19)7-6-23-8-10-26-11-9-23/h2-5,12-13,22H,6-11H2,1H3
InChIKeyZMAAURWZTQYWAK-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.08
Rot. Bonds4

About 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one

6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one (PubChem CID 168861147) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one
PubChem CID168861147
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(CCN2CCOCC2)SN3)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-4-16(18(21)12-14)15-3-5-19-17(13-15)20(25)24(27-22-19)7-6-23-8-10-26-11-9-23/h2-5,12-13,22H,6-11H2,1H3
InChIKeyZMAAURWZTQYWAK-UHFFFAOYSA-N
XLogP4.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one
CID 175364109
6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2-oxo-2λ4,1,3-benzothiadiazin-4-one
CID 166803958
4-(2-chlorophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856606
6-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
CID 67560491
5-methyl-2-morpholin-4-ylisoindole-1,3-dione
CID 70638046
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856764
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
5-methyl-3-(2-morpholin-4-ylethylamino)-1,3-dihydroindol-2-one
CID 43195503
3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856343
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 23733624
7-bromo-1-(4-methylphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4292395
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one (CID 168861147) is 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(CCN2CCOCC2)SN3)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one?
The InChIKey is ZMAAURWZTQYWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14-2-4-16(18(21)12-14)15-3-5-19-17(13-15)20(25)24(27-22-19)7-6-23-8-10-26-11-9-23/h2-5,12-13,22H,6-11H2,1H3.
What are the key properties of 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one?
6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one has a molecular weight of 403.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 168861147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).