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ZINC00208385 (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazo

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摘 要:ZINC00208385 (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[2,3-e][1,2,,4]triazol-6-one,Canonical SMILES: COC1=C(C=C(C=C1)Br)C=C2C(=O)N3C(=NC=N3)S2,Isomeric SMILES: COC1=C(C=C(C=C1)Br)\C=C/2\C(=O)N3C(=NC=N3)S2,InChI: InChI=1/C12H8BrN3O2S
[Synonyms]
ZINC00208385
[Structure]
ZINC00208385 (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazo

[ Properties Computed from Structure]
Molecular Weight 338.17982 [g/mol]
Molecular Formula C12H8BrN3O2S
XLogP 2.3
H-Bond Donor 0
H-Bond Acceptor 4
Rotatable Bond Count 2
Exact Mass 336.95206
MonoIsotopic Mass 336.95206
Topological Polar Surface Area 57
Heavy Atom Count 19
Formal Charge 0
Complexity 406
Isotope Atom Count 0
Defined Atom StereoCenter Count 0
Undefined Atom StereoCenter Count 0
Defined Bond StereoCenter Count 1
Undefined Bond StereoCenter Count 0
Covalently-Bonded Unit Count 1

[ Descriptors Computed from Structure]
IUPAC Name: (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[2,3-e][1,2,,
4]triazol-6-one
Canonical SMILES: COC1=C(C=C(C=C1)Br)C=C2C(=O)N3C(=NC=N3)S2
Isomeric SMILES: COC1=C(C=C(C=C1)Br)\C=C/2\C(=O)N3C(=NC=N3)S2
InChI: InChI=1/C12H8BrN3O2S/c1-18-9-3-2-8(13)4-7(9)5-10-11(17)16-12(19-10)14-6-
15-16/h2-6H,1H3/b10-5-

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