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BRN 5586593 - Compound Summary (CID 59865)

Depositor-Supplied Synonyms: (Total: 6)
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BRN 5586593
CID59865
LS-40698
2-(4'-Butyl-3',5'-dimethylpyrazol-1'-yl)-6-methylbenzothiazole
BENZOTHIAZOLE, 2-(4-BUTYL-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-METHYL-
104519-27-9


Properties Computed from Structure:
Molecular Weight299.43374 [g/mol]
Molecular FormulaC17H21N3S
XLogP3-AA5.7
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass299.145618
MonoIsotopic Mass299.145618
Topological Polar Surface Area30.7
Heavy Atom Count21
Formal Charge0
Complexity351
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-methyl-1,3-benzothiazole
Canonical SMILES: CCCCC1=C(N(N=C1C)C2=NC3=C(S2)C=C(C=C3)C)C
InChI: InChI=1S/C17H21N3S/c1-5-6-7-14-12(3)19-20(13(14)4)17-18-15-9-8-11(2)10-
16(15)21-17/h8-10H,5-7H2,1-4H3
InChIKey: ANRBIQQTDUWXPI-UHFFFAOYSA-N


Compound Information:
CID 59865   
Create Date: 2005-08-08


Similar Compounds: 42 Links
Similar Conformers: 190 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8186563 - External ID: 59865
   LeadScope ( 1 )
SID 49890637 - External ID: LS-40698
   NextBio ( 1 )
SID 53526043 - External ID: 59865

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43117351 - External ID: 54000

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 196315 - External ID: 104519279
     

2D

3D
Compound ID59865
Molecular Weight299.43374 [g/mol]
Molecular FormulaC17H21N3S
XLogP3-AA5.7
H-Bond Donor0
H-Bond Acceptor3


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