N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride

C21H24ClN3O3S — CID 171149937

IUPACN-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NCCN(C)C)cc3NC2=O)c1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-24(2)10-9-22-20(25)15-7-8-18-17(13-15)23-21(26)19(28-18)12-14-5-4-6-16(11-14)27-3;/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H,23,26);1H
InChIKeyCGXKPWSTGJRNCD-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.49
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride (PubChem CID 171149937) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
PubChem CID171149937
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NCCN(C)C)cc3NC2=O)c1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-24(2)10-9-22-20(25)15-7-8-18-17(13-15)23-21(26)19(28-18)12-14-5-4-6-16(11-14)27-3;/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H,23,26);1H
InChIKeyCGXKPWSTGJRNCD-UHFFFAOYSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]ethyl-bis(2-methylpropyl)azanium
CID 5086994
(2E)-N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373829
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373831
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
(2Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46258995
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride (CID 171149937) is N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride is COc1cccc(C=C2Sc3ccc(C(=O)NCCN(C)C)cc3NC2=O)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride?
The InChIKey is CGXKPWSTGJRNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c1-24(2)10-9-22-20(25)15-7-8-18-17(13-15)23-21(26)19(28-18)12-14-5-4-6-16(11-14)27-3;/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H,23,26);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 171149937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).