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72313-44-1 | Benzoic acid,4-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl]-
CAS No: 72313-44-1 Catalog No: AG005I96 MDL No:
Product Description
Catalog Number:
AG005I96
Chemical Name:
Benzoic acid,4-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl]-
CAS Number:
72313-44-1
Molecular Formula:
C21H29NO4S
Molecular Weight:
391.5243
IUPAC Name:
4-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
InChI:
InChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)
InChI Key:
BCZCFHAXZSPKAV-UHFFFAOYSA-N
SMILES:
O=C1CSC(N1)(CCCc1ccc(cc1)C(=O)O)CCC1(O)CCCCC1
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.182g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
391.526g/mol
Monoisotopic Mass:
391.182g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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