2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one

C17H17ClNO2S+ — CID 23317442

IUPAC2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
SMILESCOc1ccc(Cl)cc1[N+]1(C)Sc2ccccc2C(C)C1=O
InChIInChI=1S/C17H17ClNO2S/c1-11-13-6-4-5-7-16(13)22-19(2,17(11)20)14-10-12(18)8-9-15(14)21-3/h4-11H,1-3H3/q+1
InChIKeyCKTNNKKJOJPBJH-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.64
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one

2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (PubChem CID 23317442) has the molecular formula C17H17ClNO2S+ and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
PubChem CID23317442
Molecular FormulaC17H17ClNO2S+
Molecular Weight334.85 g/mol
Exact Mass334.07
IUPAC Name2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
SMILESCOc1ccc(Cl)cc1[N+]1(C)Sc2ccccc2C(C)C1=O
InChIInChI=1S/C17H17ClNO2S/c1-11-13-6-4-5-7-16(13)22-19(2,17(11)20)14-10-12(18)8-9-15(14)21-3/h4-11H,1-3H3/q+1
InChIKeyCKTNNKKJOJPBJH-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
CID 23317471
2-(5-chloro-2-methoxyphenyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24547806
3-amino-6-(5-chloro-2-methoxyphenyl)-1H-pyridin-2-one
CID 82467202
1-benzothiophen-3-yl-(5-chloro-2-methoxyphenyl)methanone
CID 43161865
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 14772343
(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 55116277
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-phenyl-3H-indol-2-one
CID 117065900
(2-tert-butylphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 104544982
4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
CID 23317444
4-(5-chloro-2-methoxyphenyl)-3H-1,3-thiazol-2-one
CID 82084785

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (CID 23317442) is 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is COc1ccc(Cl)cc1[N+]1(C)Sc2ccccc2C(C)C1=O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The InChIKey is CKTNNKKJOJPBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClNO2S/c1-11-13-6-4-5-7-16(13)22-19(2,17(11)20)14-10-12(18)8-9-15(14)21-3/h4-11H,1-3H3/q+1.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one has a molecular weight of 334.85 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is sourced from PubChem (CID 23317442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).