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ZINC01221329 (E)-N-[5-[(4-fluorophenyl)methyl]-1,,3-thiazol-2-yl]-3-(3

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摘 要:ZINC01221329 (E)-N-[5-[(4-fluorophenyl)methyl]-1,,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide,Canonical SMILES: CC1=CC=CC(=C1)C=CC(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)F,Isomeric SMILES: CC1=CC=CC(=C1)\C=C\C(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)F,InChI: InChI=1
[Synonyms]
ZINC01221329
[Structure]
ZINC01221329 (E)-N-[5-[(4-fluorophenyl)methyl]-1,,3-thiazol-2-yl]-3-(3

[ Properties Computed from Structure]
Molecular Weight352.425183 [g/mol]
Molecular FormulaC20H17FN2OS
XLogP3.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count3
Exact Mass352.104562
MonoIsotopic Mass352.104562
Topological Polar Surface Area42
Heavy Atom Count25
Formal Charge0
Complexity465
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: (E)-N-[5-[(4-fluorophenyl)methyl]-1,
3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
Canonical SMILES: CC1=CC=CC(=C1)C=CC(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)F
Isomeric SMILES: CC1=CC=CC(=C1)\C=C\C(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)F
InChI: InChI=1/C20H17FN2OS/c1-14-3-2-4-15(11-14)7-10-19(24)23-20-22-13-18(25-
20)12-16-5-8-17(21)9-6-16/h2-11,13H,12H2,1H3,(H,22,23,24)/b10-7+/f/h23H

 
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