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3-[2-[[4-(4-methoxyphenyl)-1,,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxo

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摘 要: 3-[2-[[4-(4-methoxyphenyl)-1,,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate,Canonical SMILES: COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)[O-],InChI: InChI=1/C21H16N4O5S/c1-30-13-8-6-12(7-9-13)16-11-31-21(22-16)2
[Synonyms]

[Structure]
 3-[2-[[4-(4-methoxyphenyl)-1,,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxo

[ Properties Computed from Structure]
Molecular Weight435.4326 [g/mol]
Molecular FormulaC21H15N4O5S-
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count3
Exact Mass435.076315
MonoIsotopic Mass435.076315
Topological Polar Surface Area124
Heavy Atom Count31
Formal Charge-1
Complexity734
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-[2-[[4-(4-methoxyphenyl)-1,
3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
Canonical SMILES: COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)[O-]
InChI: InChI=1/C21H16N4O5S/c1-30-13-8-6-12(7-9-13)16-11-31-21(22-16)23-17(26)
10-25-19(27)15-5-3-2-4-14(15)18(24-25)20(28)29/h2-9,11H,10H2,1H3,(H,28,
29)(H,22,23,26)/p-1/fC21H15N4O5S/h23H/q-1

 
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