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Oprea1_735306,ZINC00881499,BAS 02818632,AG-690/15429916,1-(3,4-Dimetho

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摘 要:Oprea1_735306,ZINC00881499,BAS 02818632,AG-690/15429916,1-(3,4-Dimethoxy-benzoyl)-3-(4-phenyl-thiazol-2-yl)-thiourea, 3,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=NC(=CS2)C3=CC=C
[Synonyms]
Oprea1_735306
ZINC00881499
BAS 02818632
AG-690/15429916
1-(3,4-Dimethoxy-benzoyl)-3-(4-phenyl-thiazol-2-yl)-thiourea

[Structure]
Oprea1_735306,ZINC00881499,BAS 02818632,AG-690/15429916,1-(3,4-Dimetho

[ Properties Computed from Structure]
Molecular Weight399.48658 [g/mol]
Molecular FormulaC19H17N3O3S2
XLogP3.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count8
Exact Mass399.071133
MonoIsotopic Mass399.071133
Topological Polar Surface Area72.5
Heavy Atom Count27
Formal Charge0
Complexity516
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: 3,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=NC(=CS2)C3=CC=CC=C3)OC
InChI: InChI=1/C19H17N3O3S2/c1-24-15-9-8-13(10-16(15)25-2)17(23)21-18(26)22-19-
20-14(11-27-19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,20,21,22,23,
26)/f/h21-22H

 
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