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2-[5-(benzoylamino)-1,,3-thiazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-

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摘 要: 2-[5-(benzoylamino)-1,,3-thiazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic acid,Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=C(N=CS2)C3=NC(=O)C(=C(N3)C(=O)O)O,InChI: InChI=1/C15H10N4O5S/c20-10-8(15(23)24)17-11(18-13(10)22)9-14(25-6-16-9),19-12(21)
[Synonyms]

[Structure]
 2-[5-(benzoylamino)-1,,3-thiazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-

[ Properties Computed from Structure]
Molecular Weight358.3287 [g/mol]
Molecular FormulaC15H10N4O5S
XLogP-0.3
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count28
Exact Mass358.03719
MonoIsotopic Mass358.03719
Topological Polar Surface Area141
Heavy Atom Count25
Formal Charge0
Complexity656
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: 2-[5-(benzoylamino)-1,
3-thiazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=C(N=CS2)C3=NC(=O)C(=C(N3)C(=O)O)O
InChI: InChI=1/C15H10N4O5S/c20-10-8(15(23)24)17-11(18-13(10)22)9-14(25-6-16-9)
19-12(21)7-4-2-1-3-5-7/h1-6,20H,(H,19,21)(H,23,24)(H,17,18,22)/f/h17,19,
23H

 
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