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Molecule
S-2-Benzothiazolyl (Αz)-Α-[(Acetyloxy)Imino]-2-Amino-4-Thiazoleethanethioate
CAS: 104797-47-9 · C14H10N4O3S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104797-47-9
- Molecular Formula
- C14H10N4O3S3
- Molecular Mass
- 378.46 g/mol
Identifiers
CAS Registry Number
104797-47-9
SMILES
CC(=O)O/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
InChI Key
YFYDYMYITUSDEE-WQRHYEAKSA-N
InChI
InChI=1S/C14H10N4O3S3/c1-7(19)21-18-11(9-6-22-13(15)16-9)12(20)24-14-17-8-4-2-3-5-10(8)23-14/h2-6H,1H3,(H2,15,16)/b18-11-
Names and Synonyms
- S-2-Benzothiazolyl (Αz)-Α-[(Acetyloxy)Imino]-2-Amino-4-Thiazoleethanethioate Systematic Name
- 4-Thiazoleethanethioic acid, α-[(acetyloxy)imino]-2-amino-, S-2-benzothiazolyl ester, (αZ)- Synonym
- 4-Thiazoleethanethioic acid, α-[(acetyloxy)imino]-2-amino-, S-2-benzothiazolyl ester, (Z)- Synonym
- S-2-Benzothiazolyl (αZ)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate Synonym
- 2-Mercaptobenzothiazolyl (Z)-2-(2-amino-4-thiazolyl)-2-acetyloxyiminoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.46 g/mol | CAS Common Chemistry |
| 378.46000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(SC1=NC=2C=CC=CC2S1)C(=NOC(=O)C)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N4O3S3/c1-7(19)21-18-11(9-6-22-13(15)16-9)12(20)24-14-17-8-4-2-3-5-10(8)23-14/h2-6H,1H3,(H2,15,16)/b18-11- | CAS Common Chemistry |
| InChI Key | InChIKey=YFYDYMYITUSDEE-WQRHYEAKSA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C | CAS Common Chemistry |
| Name | S-2-Benzothiazolyl (αZ)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.25999999999999 Ų | RDKit |
| 108.26 Ų | RDKit | |
| 117.39 Ų | chempirical lib | |
| LogP | 2.7514700000000003 | RDKit |
| 2.7515 | RDKit | |
| Molar Refractivity | 93.31140000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 377.99150318000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 378.46 g/mol. Edit any field — others recompute live.
