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ST5153486 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyliden

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摘 要:ST5153486 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide,Canonical SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F,Isomeric SMILES: CC1=CC=C(C=C1)\C=C
[Synonyms]
ST5153486
[Structure]
ST5153486 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyliden

[ Properties Computed from Structure]
Molecular Weight450.49709 [g/mol]
Molecular FormulaC21H17F3N2O2S2
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass450.068354
MonoIsotopic Mass450.068354
Topological Polar Surface Area49.4
Heavy Atom Count30
Formal Charge0
Complexity703
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: 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,
3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
Canonical SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
Isomeric SMILES: CC1=CC=C(C=C1)\C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1/C21H17F3N2O2S2/c1-13-6-8-14(9-7-13)12-17-19(28)26(20(29)30-17)
11-10-18(27)25-16-5-3-2-4-15(16)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,
27)/b17-12+/f/h25H

 
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