2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate

C18H14NO4S- — CID 3339807

IUPAC2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)[O-])cc3N(C)C2=O)c1
InChIInChI=1S/C18H15NO4S/c1-19-14-10-12(18(21)22)6-7-15(14)24-16(17(19)20)9-11-4-3-5-13(8-11)23-2/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyUTXSAQGYHTZPGU-UHFFFAOYSA-M
MW340.38 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate

2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 3339807) has the molecular formula C18H14NO4S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID3339807
Molecular FormulaC18H14NO4S-
Molecular Weight340.38 g/mol
Exact Mass340.06
IUPAC Name2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)[O-])cc3N(C)C2=O)c1
InChIInChI=1S/C18H15NO4S/c1-19-14-10-12(18(21)22)6-7-15(14)24-16(17(19)20)9-11-4-3-5-13(8-11)23-2/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyUTXSAQGYHTZPGU-UHFFFAOYSA-M
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 24789880
(2Z)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250534
N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3278270
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(5Z)-2-(4-hydroxyphenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 27409005
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485805
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (CID 3339807) is 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is COc1cccc(C=C2Sc3ccc(C(=O)[O-])cc3N(C)C2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is UTXSAQGYHTZPGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO4S/c1-19-14-10-12(18(21)22)6-7-15(14)24-16(17(19)20)9-11-4-3-5-13(8-11)23-2/h3-10H,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3339807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).