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Oprea1_836385,Oprea1_871035,ZINC00928337,ASN 04371261, N-(1,3-benzothi

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摘 要:Oprea1_836385,Oprea1_871035,ZINC00928337,ASN 04371261, N-(1,3-benzothiazol-2-yl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,,3-g]quinolin-7-yl)sulfanyl]acetamide,Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCCO3)SCC(=O)NC4=NC5=CC=CC=C5S4,InChI: InChI=1/C2
[Synonyms]
Oprea1_836385
Oprea1_871035
ZINC00928337
ASN 04371261

[Structure]
Oprea1_836385,Oprea1_871035,ZINC00928337,ASN 04371261, N-(1,3-benzothi

[ Properties Computed from Structure]
Molecular Weight423.50798 [g/mol]
Molecular FormulaC21H17N3O3S2
XLogP3.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count3
Exact Mass423.071133
MonoIsotopic Mass423.071133
Topological Polar Surface Area73.3
Heavy Atom Count29
Formal Charge0
Complexity598
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-yl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,
3-g]quinolin-7-yl)sulfanyl]acetamide
Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCCO3)SCC(=O)NC4=NC5=CC=CC=C5S4
InChI: InChI=1/C21H17N3O3S2/c1-12-8-13-9-16-17(27-7-6-26-16)10-15(13)22-20(12)
28-11-19(25)24-21-23-14-4-2-3-5-18(14)29-21/h2-5,8-10H,6-7,11H2,1H3,(H,
23,24,25)/f/h24H

 
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