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Molecule
S-2-Benzothiazolyl (Αz)-5-Amino-Α-(Methoxyimino)-1,2,4-Thiadiazole-3-Ethanethioate
CAS: 89604-91-1 · C12H9N5O2S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89604-91-1
- Molecular Formula
- C12H9N5O2S3
- Molecular Mass
- 351.44 g/mol
Identifiers
CAS Registry Number
89604-91-1
SMILES
CO/N=C(C(=O)Sc1nc2ccccc2s1)c1nc(=N)s[nH]1
InChI Key
XJESSAAEFWMELV-PXNMLYILSA-N
InChI
InChI=1S/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8-
Names and Synonyms
- S-2-Benzothiazolyl (Αz)-5-Amino-Α-(Methoxyimino)-1,2,4-Thiadiazole-3-Ethanethioate Synonym
- 1,2,4-Thiadiazole-3-ethanethioic acid, 5-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)- Synonym
- 1,2,4-Thiadiazole-3-ethanethioic acid, 5-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)- Synonym
- S-2-Benzothiazolyl (αZ)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.44 g/mol | CAS Common Chemistry |
| 351.43800000000005 g/mol | RDKit | |
| 351.438 g/mol | RDKit | |
| 354.318 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SC1=NC=2C=CC=CC2S1)C(=NOC)C3=NSC(=N3)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8- | CAS Common Chemistry |
| InChI Key | InChIKey=XJESSAAEFWMELV-PXNMLYILSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | S-2-Benzothiazolyl (αZ)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.07999999999998 Ų | RDKit |
| 104.08 Ų | RDKit | |
| LogP | 2.2297700000000003 | RDKit |
| 2.2298 | RDKit | |
| Molar Refractivity | 86.34940000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 350.9918375280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 351.44 g/mol. Edit any field — others recompute live.
