CID 44954259
PubChem CID
44954259
Structure
Molecular Formula
Status
Non-live
Molecular Weight
461.9 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
N-(7-chloro-4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
InChI=1S/C20H16ClN3O4S2/c1-3-8-23-17-14(28-2)6-5-13(21)18(17)30-20(23)22-19(25)16-10-11-9-12(24(26)27)4-7-15(11)29-16/h4-7,9-10H,3,8H2,1-2H3
QYYYOCLAGZDBDS-UHFFFAOYSA-N
CCCN1C2=C(C=CC(=C2SC1=NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])Cl)OC
C20H16ClN3O4S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
461.9 g/mol
Property Name
XLogP3-AA
Property Value
6.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
461.0270760 g/mol
Property Name
Monoisotopic Mass
Property Value
461.0270760 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
706
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
CONTENTS