[Synonyms]
STK044190
ZINC00881538
BAS 02818690
AG-690/15429949
1-(3-Benzothiazol-2-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)OC
InChI: InChI=1/C23H19N3O3S2/c1-28-18-11-10-14(13-19(18)29-2)21(27)26-23(30)24-
16-7-5-6-15(12-16)22-25-17-8-3-4-9-20(17)31-22/h3-13H,1-2H3,(H2,24,26,
27,30)/f/h24,26H
STK044190
ZINC00881538
BAS 02818690
AG-690/15429949
1-(3-Benzothiazol-2-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 449.54526 [g/mol] |
| Molecular Formula | C23H19N3O3S2 |
| XLogP | 4.2 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 5 |
| Tautomer Count | 5 |
| Exact Mass | 449.086783 |
| MonoIsotopic Mass | 449.086783 |
| Topological Polar Surface Area | 72.5 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 637 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)OC
InChI: InChI=1/C23H19N3O3S2/c1-28-18-11-10-14(13-19(18)29-2)21(27)26-23(30)24-
16-7-5-6-15(12-16)22-25-17-8-3-4-9-20(17)31-22/h3-13H,1-2H3,(H2,24,26,
27,30)/f/h24,26H
