(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C26H22N2O5S — CID 46250148

IUPAC(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O
InChIInChI=1S/C26H22N2O5S/c1-28-19-12-18(25(29)27-14-16-7-9-21-22(11-16)33-15-32-21)8-10-23(19)34-24(26(28)30)13-17-5-3-4-6-20(17)31-2/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+
InChIKeyADHQTQVCWTTWQH-ZMOGYAJESA-N
MW474.54 g/mol
LogP4.46
Rot. Bonds5

About (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250148) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250148
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O
InChIInChI=1S/C26H22N2O5S/c1-28-19-12-18(25(29)27-14-16-7-9-21-22(11-16)33-15-32-21)8-10-23(19)34-24(26(28)30)13-17-5-3-4-6-20(17)31-2/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+
InChIKeyADHQTQVCWTTWQH-ZMOGYAJESA-N
XLogP4.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250352
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657064
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3566891
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 4668367

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250148) is (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O.
What is the InChIKey of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is ADHQTQVCWTTWQH-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-28-19-12-18(25(29)27-14-16-7-9-21-22(11-16)33-15-32-21)8-10-23(19)34-24(26(28)30)13-17-5-3-4-6-20(17)31-2/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+.
What are the key properties of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).