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Oprea1_455531,Oprea1_634155,ASN 03430903, 1-(2-chlorophenothiazin-10-y

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摘 要:Oprea1_455531,Oprea1_634155,ASN 03430903, 1-(2-chlorophenothiazin-10-yl)-2-[(5-furan-2-yl-1,3,,4-oxadiazol-2-yl)sulfanyl]ethanone,Canonical SMILES: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)C(=O)CSC4=NN=C(O4)C5=CC=CO5,InChI: InChI=1/C20H12ClN3O3S2/c21-12-7
[Synonyms]
Oprea1_455531
Oprea1_634155
ASN 03430903

[Structure]
Oprea1_455531,Oprea1_634155,ASN 03430903, 1-(2-chlorophenothiazin-10-y

[ Properties Computed from Structure]
Molecular Weight441.91058 [g/mol]
Molecular FormulaC20H12ClN3O3S2
XLogP5.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass441.00086
MonoIsotopic Mass441.00086
Topological Polar Surface Area72.4
Heavy Atom Count29
Formal Charge0
Complexity603
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: 1-(2-chlorophenothiazin-10-yl)-2-[(5-furan-2-yl-1,3,
4-oxadiazol-2-yl)sulfanyl]ethanone
Canonical SMILES: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)C(=O)CSC4=NN=C(O4)C5=CC=CO5
InChI: InChI=1/C20H12ClN3O3S2/c21-12-7-8-17-14(10-12)24(13-4-1-2-6-16(13)29-17)
18(25)11-28-20-23-22-19(27-20)15-5-3-9-26-15/h1-10H,11H2

 
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