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Thiazolobenzimidazole

CAT: 0804-HY-19162Size: 1 EachDry Ice: NoHazardous: No
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Description
Thiazolobenzimidazole (NSC-625487) is a highly potent nonnucleoside HIV-1 reverse transcriptase inhibitor. Thiazolobenzimidazole inhibits HIV-induced cell killing and viral replication in a variety of human cell lines[1].
CAS Number
138226-12-7
Product Name Alternative
NSC-625487
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
HIV; Reverse Transcriptase
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
FC1=C(C2SCC3=NC4=CC=CC=C4N32)C(F)=CC=C1
Molecular Formula
C15H10F2N2S
Molecular Weight
288.32
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Buckheit RW Jr, et al. Thiazolobenzimidazole: biological and biochemical anti-retroviral activity of a new nonnucleoside reverse transcriptase inhibitor. Antiviral Res. 1993 Jul;21 (3) :247-65.
Shipping Conditions
Room temperature
Scientific Category
Reference compound2
Clinical Information
No Development Reported
Isoform
HIV-1

Chemical Information

1-(2',6'-difluorophenyl)-1H,3H-thiazolo(3,4-a)benzimidazole

anti-HIV agent; a non-nucleoside reverse transcriptase inhibitor; structure given in first source

CAS Number138226-12-7
PubChem CID122665
IUPAC Name1-(2,6-difluorophenyl)-1,3-dihydro-[1,3]thiazolo[3,4-a]benzimidazole
Molecular FormulaC15H10F2N2S
Molecular Weight288.32
XLogP3.6
Topological Polar Surface Area43.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity360
SMILES
C1C2=NC3=CC=CC=C3N2C(S1)C4=C(C=CC=C4F)F
InChI
InChI=1S/C15H10F2N2S/c16-9-4-3-5-10(17)14(9)15-19-12-7-2-1-6-11(12)18-13(19)8-20-15/h1-7,15H,8H2
InChIKey
AMLBAOPYPUXEQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2',6'-difluorophenyl)-1H,3H-thiazolo(3,4-a)benzimidazole
CAS: 138226-12-7
CID: 122665
Formula: C15H10F2N2S
MW: 288.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.32
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass288.05327583
Monoisotopic Mass288.05327583
Topological Polar Surface Area43.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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