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Molecule
2-Amino-Α-(Methoxyimino)-4-Thiazoleethanethioic Acid S-2-Benzothiazolyl Ester
CAS: 80756-85-0 · C13H10N4O2S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80756-85-0
- Molecular Formula
- C13H10N4O2S3
- Molecular Mass
- 350.45 g/mol
Identifiers
CAS Registry Number
80756-85-0
SMILES
CO/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
InChI Key
COFDRZLHVALCDU-YVLHZVERSA-N
InChI
InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-
Names and Synonyms
- 2-Amino-Α-(Methoxyimino)-4-Thiazoleethanethioic Acid S-2-Benzothiazolyl Ester Synonym
- 4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)- Synonym
- 4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)- Synonym
- S-(Benzothiazol-2-yl) 2-amino-α-(methoxyimino)thiazole-4-thioacetate Synonym
- S-(Benzothiazol-2-yl) (Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate Synonym
- (αZ)-2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester Synonym
- 2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester Synonym
- S-Benzothiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(syn-methoxyimino)thioacetate Synonym
- (Z)-2-[Methoxyimino]-2-(2-aminothiazol-4-yl)acetic acid S-2-benzothiazole ester Synonym
- S-(Benzothiazol-2-yl) (Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate Synonym
- S-1,3-Benzothiazol-2-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.45 g/mol | CAS Common Chemistry |
| 350.45000000000005 g/mol | RDKit | |
| Canonical SMILES | O=C(SC1=NC=2C=CC=CC2S1)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10- | CAS Common Chemistry |
| InChI Key | InChIKey=COFDRZLHVALCDU-YVLHZVERSA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C | CAS Common Chemistry |
| Name | 2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.19 Ų | RDKit |
| LogP | 2.8347700000000007 | RDKit |
| 2.8348 | RDKit | |
| Molar Refractivity | 88.55440000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 349.99658856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 350.45 g/mol. Edit any field — others recompute live.
