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2-cyano-2-[(5R)-3-(4-methylphenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazo

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摘 要: 2-cyano-2-[(5R)-3-(4-methylphenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazolidin-2-ylidene]acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC=CC=C3,Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H](SC2=C(C#N)C(=O)N)CC3=CC=CC=C3,InChI: In
[Synonyms]

[Structure]
 2-cyano-2-[(5R)-3-(4-methylphenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazo

[ Properties Computed from Structure]
Molecular Weight363.43288 [g/mol]
Molecular FormulaC20H17N3O2S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass363.104147
MonoIsotopic Mass363.104147
Topological Polar Surface Area87.2
Heavy Atom Count26
Formal Charge0
Complexity637
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-2-[(5R)-3-(4-methylphenyl)-4-oxo-5-(phenylmethyl)-1,
3-thiazolidin-2-ylidene]acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC=CC=C3
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H](SC2=C(C#N)C(=O)N)CC3=CC=CC=C3
InChI: InChI=1/C20H17N3O2S/c1-13-7-9-15(10-8-13)23-19(25)17(11-14-5-3-2-4-6-14)
26-20(23)16(12-21)18(22)24/h2-10,17H,11H2,1H3,(H2,22,
24)/t17-/m1/s1/f/h22H2

 
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