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917607-25-1 | 2,4-Thiazolidinedione, 5-[[4-(2-phenylethynyl)phenyl]methylene]-, (5Z)-
CAS No: 917607-25-1 Catalog No: AG006PNA MDL No:
Product Description
Catalog Number:
AG006PNA
Chemical Name:
2,4-Thiazolidinedione, 5-[[4-(2-phenylethynyl)phenyl]methylene]-, (5Z)-
CAS Number:
917607-25-1
Molecular Formula:
C18H11NO2S
Molecular Weight:
305.3504
IUPAC Name:
5-[[4-(2-phenylethynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
InChI:
InChI=1S/C18H11NO2S/c20-17-16(22-18(21)19-17)12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H,(H,19,20,21)
InChI Key:
KPWHCMMSLIMDJV-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)S/C/1=C\c1ccc(cc1)C#Cc1ccccc1
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.051g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
305.351g/mol
Monoisotopic Mass:
305.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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