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2-cyano-N-(furan-2-ylmethyl)-2-[(5S)-3-(4-methylphenyl)-5-[(3-,methyl

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摘 要: 2-cyano-N-(furan-2-ylmethyl)-2-[(5S)-3-(4-methylphenyl)-5-[(3-,methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)NCC3=CC=CO3)CC4=CC=CC(=C4)C,Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[
[Synonyms]

[Structure]
 2-cyano-N-(furan-2-ylmethyl)-2-[(5S)-3-(4-methylphenyl)-5-[(3-,methyl

[ Properties Computed from Structure]
Molecular Weight457.54412 [g/mol]
Molecular FormulaC26H23N3O3S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass457.146012
MonoIsotopic Mass457.146012
Topological Polar Surface Area86.3
Heavy Atom Count33
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-cyano-N-(furan-2-ylmethyl)-2-[(5S)-3-(4-methylphenyl)-5-[(3-
methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)NCC3=CC=CO3)CC4=CC=CC(=C4)C
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H](SC2=C(C#N)C(=O)NCC3=CC=CO3)CC4=CC=CC(=C4)C
InChI: InChI=1/C26H23N3O3S/c1-17-8-10-20(11-9-17)29-25(31)23(14-19-6-3-5-18(2)
13-19)33-26(29)22(15-27)24(30)28-16-21-7-4-12-32-21/h3-13,23H,14,16H2,
1-2H3,(H,28,30)/t23-/m0/s1/f/h28H

 
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