CID 45395582
PubChem CID
45395582
Structure
Molecular Formula
Status
Non-live
Molecular Weight
361.4 g/mol
Dates
- Create:2010-05-24
Chemical Structure Depiction
2-[2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
InChI=1S/C16H15N3O3S2/c20-14(10-24-16-17-12(9-23-16)8-15(21)22)19-7-6-13(18-19)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,21,22)
KATCIBCHZRYHOZ-UHFFFAOYSA-N
C1CN(N=C1C2=CC=CC=C2)C(=O)CSC3=NC(=CS3)CC(=O)O
C16H15N3O3S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
361.4 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
361.05548370 g/mol
Property Name
Monoisotopic Mass
Property Value
361.05548370 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
509
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