methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate

C12H12N2O4S2 — CID 135317535

IUPACmethyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate
SMILESC=CCN1C(C(=O)OC)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C12H12N2O4S2/c1-3-6-14-10(12(15)18-2)8-9(13-20(14,16)17)11-5-4-7-19-11/h3-5,7-8H,1,6H2,2H3
InChIKeyCCQGSFBKDVBWEU-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.34
Rot. Bonds4

About methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate

methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate (PubChem CID 135317535) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate
PubChem CID135317535
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Namemethyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate
SMILESC=CCN1C(C(=O)OC)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C12H12N2O4S2/c1-3-6-14-10(12(15)18-2)8-9(13-20(14,16)17)11-5-4-7-19-11/h3-5,7-8H,1,6H2,2H3
InChIKeyCCQGSFBKDVBWEU-UHFFFAOYSA-N
XLogP1.34
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate
CID 17096177
methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate
CID 135317540
methyl 2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxylate
CID 142419909
methyl 2-methyl-1,1-dioxo-5-(2-phenyl-1,3-thiazol-5-yl)-1,2,6-thiadiazine-3-carboxylate
CID 135317757
ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 100785362
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazin-3-yl)methanone
CID 17253835
dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725597
methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725551
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate
CID 89372936
methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
CID 102496358
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate (CID 135317535) is methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate is C=CCN1C(C(=O)OC)=CC(c2cccs2)=NS1(=O)=O.
What is the InChIKey of methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is CCQGSFBKDVBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-3-6-14-10(12(15)18-2)8-9(13-20(14,16)17)11-5-4-7-19-11/h3-5,7-8H,1,6H2,2H3.
What are the key properties of methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate?
methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-2-prop-2-enyl-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 135317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).