CID 45316308
PubChem CID
45316308
Structure
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
InChI=1S/C20H18N2O3S2/c1-12-6-8-14(9-7-12)16-10-26-20(21-16)27-11-17(23)22-18-13(2)4-3-5-15(18)19(24)25/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
LSFXWXDRRWIZAE-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=CSC(=N2)SCC(=O)NC3=C(C=CC=C3C(=O)O)C
C20H18N2O3S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
398.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
398.07588479 g/mol
Property Name
Monoisotopic Mass
Property Value
398.07588479 g/mol
Property Name
Topological Polar Surface Area
Property Value
133 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
525
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS