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Molecule
5H-Thieno[3,4-C][2,1]Benzothiazine-1-Carboxylic Acid, 5-Methyl-3-(Methylthio)-, Ethyl Ester, 4,4-Dioxide
CAS: 175276-42-3 · C15H15NO4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-42-3
- Molecular Formula
- C15H15NO4S3
- Molecular Mass
- 369.49 g/mol
Identifiers
CAS Registry Number
175276-42-3
SMILES
CCOC(=O)c1sc(SC)c2c1-c1ccccc1N(C)S2(=O)=O
InChI Key
WGTIBYAJTUDIIV-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO4S3/c1-4-20-14(17)12-11-9-7-5-6-8-10(9)16(2)23(18,19)13(11)15(21-3)22-12/h5-8H,4H2,1-3H3
Names and Synonyms
- 5H-Thieno[3,4-C][2,1]Benzothiazine-1-Carboxylic Acid, 5-Methyl-3-(Methylthio)-, Ethyl Ester, 4,4-Dioxide Synonym
- 5H-Thieno[3,4-c][2,1]benzothiazine-1-carboxylic acid, 5-methyl-3-(methylthio)-, ethyl ester, 4,4-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.49 g/mol | CAS Common Chemistry |
| 369.4890000000001 g/mol | RDKit | |
| 369.489 g/mol | RDKit | |
| 371.361 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1SC(SC)=C2C1C=3C=CC=CC3N(C)S2(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO4S3/c1-4-20-14(17)12-11-9-7-5-6-8-10(9)16(2)23(18,19)13(11)15(21-3)22-12/h5-8H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGTIBYAJTUDIIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5H-Thieno[3,4-c][2,1]benzothiazine-1-carboxylic acid, 5-methyl-3-(methylthio)-, ethyl ester, 4,4-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| LogP | 3.452200000000002 | RDKit |
| 3.4522 | RDKit | |
| Molar Refractivity | 93.08130000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 369.01632096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 369.49 g/mol. Edit any field — others recompute live.
