2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H14NO5S- — CID 3703378

IUPAC2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)[O-])cc3NC2=O)cc1OC
InChIInChI=1S/C18H15NO5S/c1-23-13-5-3-10(7-14(13)24-2)8-16-17(20)19-12-9-11(18(21)22)4-6-15(12)25-16/h3-9H,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyIJYCCEGEWYHHMM-UHFFFAOYSA-M
MW356.38 g/mol
LogP2.15
Rot. Bonds4

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

2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 3703378) has the molecular formula C18H14NO5S- and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID3703378
Molecular FormulaC18H14NO5S-
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)[O-])cc3NC2=O)cc1OC
InChIInChI=1S/C18H15NO5S/c1-23-13-5-3-10(7-14(13)24-2)8-16-17(20)19-12-9-11(18(21)22)4-6-15(12)25-16/h3-9H,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyIJYCCEGEWYHHMM-UHFFFAOYSA-M
XLogP2.15
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.15
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

2-[(3,4-dimethoxyphenyl)methylidene]-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4155226
ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 4155230
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
(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)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 3703378) is 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1ccc(C=C2Sc3ccc(C(=O)[O-])cc3NC2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is IJYCCEGEWYHHMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO5S/c1-23-13-5-3-10(7-14(13)24-2)8-16-17(20)19-12-9-11(18(21)22)4-6-15(12)25-16/h3-9H,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3703378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).