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

C20H22ClN3O2S — CID 175364109

IUPAC6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)NSN3CCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-4-16(18(21)12-14)15-3-5-19-17(13-15)20(25)22-27-24(19)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,22,25)
InChIKeyILEBHBGQECTITA-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.76
Rot. Bonds4

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

6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one (PubChem CID 175364109) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one
PubChem CID175364109
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)NSN3CCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-4-16(18(21)12-14)15-3-5-19-17(13-15)20(25)22-27-24(19)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,22,25)
InChIKeyILEBHBGQECTITA-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one (CID 175364109) is 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one is Cc1ccc(-c2ccc3c(c2)C(=O)NSN3CCN2CCOCC2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one?
The InChIKey is ILEBHBGQECTITA-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)22-27-24(19)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,22,25).
What are the key properties of 6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one?
6-(2-chloro-4-methylphenyl)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one has a molecular weight of 403.94 g/mol, XLogP of 3.76, 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)-1-(2-morpholin-4-ylethyl)-2,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 175364109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).