Back to Search
2-Amino-Α-(Methoxyimino)-4-Thiazoleethanethioic Acid S-2-Benzothiazolyl Ester
CAS: 80756-85-0 | C13H10N4O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80756-85-0
Molecular Formula:
C13H10N4O2S3
Molecular Mass:
350.45 g/mol
Names and Synonyms:
2-Amino-Α-(Methoxyimino)-4-Thiazoleethanethioic Acid S-2-Benzothiazolyl Ester
4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)-
4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)-
S-(Benzothiazol-2-yl) 2-amino-α-(methoxyimino)thiazole-4-thioacetate
S-(Benzothiazol-2-yl) (Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate
(αZ)-2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester
2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester
S-Benzothiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(syn-methoxyimino)thioacetate
(Z)-2-[Methoxyimino]-2-(2-aminothiazol-4-yl)acetic acid S-2-benzothiazole ester
S-(Benzothiazol-2-yl) (Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate
S-1,3-Benzothiazol-2-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate
Identifiers:
SMILES:
CO/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
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-
Key Properties
Melting Point
128-130 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.45 g/mol | CAS Common Chemistry |
| 350.45000000000005 g/mol | RDKit | |
| 349.99658856 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 |
| Molar Refractivity | 88.55440000000003 | RDKit |
