(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

C24H21N3O4S — CID 6023150

IUPAC(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4cccnc4)cc3NC2=O)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-30-19-7-5-15(10-20(19)31-2)11-22-24(29)27-18-12-17(6-8-21(18)32-22)23(28)26-14-16-4-3-9-25-13-16/h3-13H,14H2,1-2H3,(H,26,28)(H,27,29)/b22-11+
InChIKeyYYIRDRNSKYHERA-SSDVNMTOSA-N
MW447.52 g/mol
LogP4.11
Rot. Bonds6

About (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6023150) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6023150
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4cccnc4)cc3NC2=O)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-30-19-7-5-15(10-20(19)31-2)11-22-24(29)27-18-12-17(6-8-21(18)32-22)23(28)26-14-16-4-3-9-25-13-16/h3-13H,14H2,1-2H3,(H,26,28)(H,27,29)/b22-11+
InChIKeyYYIRDRNSKYHERA-SSDVNMTOSA-N
XLogP4.11
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
2-[(3,4-dimethoxyphenyl)methylidene]-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4155226
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3703378
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373916
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483
ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 4155230

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 6023150) is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)NCc4cccnc4)cc3NC2=O)cc1OC.
What is the InChIKey of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YYIRDRNSKYHERA-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-30-19-7-5-15(10-20(19)31-2)11-22-24(29)27-18-12-17(6-8-21(18)32-22)23(28)26-14-16-4-3-9-25-13-16/h3-13H,14H2,1-2H3,(H,26,28)(H,27,29)/b22-11+.
What are the key properties of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6023150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).