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

C26H22N2O4S — CID 46250352

IUPAC(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O
InChIInChI=1S/C26H22N2O4S/c1-16-5-3-4-6-18(16)13-24-26(30)28(2)20-12-19(8-10-23(20)33-24)25(29)27-14-17-7-9-21-22(11-17)32-15-31-21/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+
InChIKeyXXAWNNCIIOENBQ-ZMOGYAJESA-N
MW458.54 g/mol
LogP4.76
Rot. Bonds4

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

(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250352) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250352
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O
InChIInChI=1S/C26H22N2O4S/c1-16-5-3-4-6-18(16)13-24-26(30)28(2)20-12-19(8-10-23(20)33-24)25(29)27-14-17-7-9-21-22(11-17)32-15-31-21/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+
InChIKeyXXAWNNCIIOENBQ-ZMOGYAJESA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148
(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657148
(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250339
(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657146
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
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 4668367
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3566891
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46251017
(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250051

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250352) is (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccccc1/C=C1/Sc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(C)C1=O.
What is the InChIKey of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is XXAWNNCIIOENBQ-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16-5-3-4-6-18(16)13-24-26(30)28(2)20-12-19(8-10-23(20)33-24)25(29)27-14-17-7-9-21-22(11-17)32-15-31-21/h3-13H,14-15H2,1-2H3,(H,27,29)/b24-13+.
What are the key properties of (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).