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833482-69-2 | 3-Thiazolidinehexanoic acid, 5-(cyclohexylmethylene)-4-oxo-2-thioxo-
CAS No: 833482-69-2 Catalog No: AG0055LW MDL No:
Product Description
Catalog Number:
AG0055LW
Chemical Name:
3-Thiazolidinehexanoic acid, 5-(cyclohexylmethylene)-4-oxo-2-thioxo-
CAS Number:
833482-69-2
Molecular Formula:
C16H23NO3S2
Molecular Weight:
341.4887
IUPAC Name:
6-[5-(cyclohexylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
InChI:
InChI=1S/C16H23NO3S2/c18-14(19)9-5-2-6-10-17-15(20)13(22-16(17)21)11-12-7-3-1-4-8-12/h11-12H,1-10H2,(H,18,19)
InChI Key:
KAKGWVUFKSBCSS-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCCN1C(=S)SC(=CC2CCCCC2)C1=O
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.112g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.484g/mol
Monoisotopic Mass:
341.112g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| A novel class of inhibitors of peptide deformylase discovered through high-throughput screening and virtual ligand screening. | Journal of medicinal chemistry 20041230 |
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