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ZINC00881680,BAS 02819139,1-Benzothiazol-2-yl-3-(3,4,5-trimethoxy-benz

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摘 要:ZINC00881680,BAS 02819139,1-Benzothiazol-2-yl-3-(3,4,5-trimethoxy-benzoyl)-thiourea,6396-53-8, N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-trimethoxybenzamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=NC3=CC=CC=C3S2,InChI: InChI=1/C18H17
[Synonyms]
ZINC00881680
BAS 02819139
1-Benzothiazol-2-yl-3-(3,4,5-trimethoxy-benzoyl)-thiourea
6396-53-8

[Structure]
ZINC00881680,BAS 02819139,1-Benzothiazol-2-yl-3-(3,4,5-trimethoxy-benz

[ Properties Computed from Structure]
Molecular Weight403.47528 [g/mol]
Molecular FormulaC18H17N3O4S2
XLogP2.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count8
Exact Mass403.066047
MonoIsotopic Mass403.066047
Topological Polar Surface Area81.7
Heavy Atom Count27
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-trimethoxybenzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=NC3=CC=CC=C3S2
InChI: InChI=1/C18H17N3O4S2/c1-23-12-8-10(9-13(24-2)15(12)25-3)16(22)20-17(26)
21-18-19-11-6-4-5-7-14(11)27-18/h4-9H,1-3H3,(H2,19,20,21,22,
26)/f/h20-21H

 
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