| CAS Number | 380195-09-5 |
| Catalog Number | AG019HA5 |
| Chemical Name | 2-(1,3-benzothiazol-2-yl)-3-[(2,3-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile |
| IUPAC Name | 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,3-dimethylphenyl)ethanethioamide |
| InChI | InChI=1S/C18H15N3S2/c1-11-6-5-8-14(12(11)2)20-17(22)13(10-19)18-21-15-7-3-4-9-16(15)23-18/h3-9,21H,1-2H3,(H,20,22) |
| InChI Key | JWMUUELXVIJMOJ-UHFFFAOYSA-N |
| MDL Number | MFCD07278242 |
| Molecular Formula | C18H15N3S2 |
| Molecular Weight | 337.4618 |
| SMILES | CC1=C(C)C(NC(S)=C(C2SC3=C(C=CC=C3)N=2)C#N)=CC=C1 |
| Synonyms | 2-(1,3-benzothiazol-2-yl)-3-[(2,3-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile,
380195-09-5,
AC1OAA0Q,
CTK7C4101,
CTK8F4120,
ZINC12564786,
ZINC96996696,
Z56813024,
2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,3-dimethylphenyl)ethanethioamide,
ZINC04863828,
CID6801475,
2-Benzothiazol-2-yl-3-(2,3-dimethyl-phenylamino)-3-mercapto-acrylonitrile,
|
| Complexity | 548 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.459g/mol |
| Monoisotopic Mass | 337.071g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 5 |
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Certificate of Analysis
Lot Number