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17385-98-7 | 3-Thiazolidinebutanoic acid, 5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-
CAS No: 17385-98-7 Catalog No: AG001Z8F MDL No:MFCD02998574
Product Description
Catalog Number:
AG001Z8F
Chemical Name:
3-Thiazolidinebutanoic acid, 5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-
CAS Number:
17385-98-7
Molecular Formula:
C14H12BrNO3S2
Molecular Weight:
386.2840
MDL Number:
MFCD02998574
IUPAC Name:
4-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
InChI:
InChI=1S/C14H12BrNO3S2/c15-10-5-3-9(4-6-10)8-11-13(19)16(14(20)21-11)7-1-2-12(17)18/h3-6,8H,1-2,7H2,(H,17,18)/b11-8+
InChI Key:
YPGDHNMSGUBRQU-DHZHZOJOSA-N
SMILES:
OC(=O)CCCN1C(=S)SC(=Cc2ccc(cc2)Br)C1=O
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
384.944g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.278g/mol
Monoisotopic Mass:
384.944g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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