CAS 148757-89-5

1 2D Structure

CAS 148757-89-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2.1.2 InChI

InChI=1S/C24H21N3O2S2/c1-30-19-11-9-17(10-12-19)15-21-23(29)27(18-7-3-2-4-8-18)24(31-21)20(16-25)22(28)26-13-5-6-14-26/h2-4,7-12,15H,5-6,13-14H2,1H3/b21-15+,24-20+

2.1.3 InChI Key

UUNHQIDHBVQGGD-GGQBFWCMSA-N

2.1.4 Canonical SMILES

CSC1=CC=C(C=C1)C=C2C(=O)N(C(=C(C#N)C(=O)N3CCCC3)S2)C4=CC=CC=C4

2.1.5 Isomeric SMILES

CSC1=CC=C(C=C1)/C=C/2\C(=O)N(/C(=C(/C#N)\C(=O)N3CCCC3)/S2)C4=CC=CC=C4

2.2 Create Date

2005-07-15

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₁N₃O₂S₂
Molecular Weight	447.6 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	115
Heavy Atom Count	31
Formal Charge	0
Complexity	808
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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