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2-[(5E)-5-[[1-[(2,,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-

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摘 要: 2-[(5E)-5-[[1-[(2,,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,,3-thiazolidin-3-yl]acetate,Canonical SMILES: C1=CC=C2C(=C1)C(=CN2CC3=C(C=CC=C3Cl)Cl)C=C4C(=O)N(C(=S)S4)CC(=O)[O-],Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2CC3=C(
[Synonyms]

[Structure]
 2-[(5E)-5-[[1-[(2,,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-

[ Properties Computed from Structure]
Molecular Weight476.37552 [g/mol]
Molecular FormulaC21H13Cl2N2O3S2-
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass474.974464
MonoIsotopic Mass474.974464
Topological Polar Surface Area65.4
Heavy Atom Count30
Formal Charge-1
Complexity734
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(5E)-5-[[1-[(2,
6-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,
3-thiazolidin-3-yl]acetate
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2CC3=C(C=CC=C3Cl)Cl)C=C4C(=O)N(C(=S)S4)CC(=O)[O-]
Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2CC3=C(C=CC=C3Cl)Cl)\C=C\4/C(=O)N(C(=S)S4)CC(=O)[O-]
InChI: InChI=1/C21H14Cl2N2O3S2/c22-15-5-3-6-16(23)14(15)10-24-9-12(13-4-1-2-7-
17(13)24)8-18-20(28)25(11-19(26)27)21(29)30-18/h1-9H,10-11H2,(H,26,
27)/p-1/b18-8+/fC21H13Cl2N2O3S2/q-1

 
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