3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione

C13H8N4S2 — CID 107805933

IUPAC3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1-c1ccc2ncsc2c1
InChIInChI=1S/C13H8N4S2/c18-13-16-10-2-1-5-14-12(10)17(13)8-3-4-9-11(6-8)19-7-15-9/h1-7H,(H,16,18)
InChIKeyIMLXATFXTGWTDY-UHFFFAOYSA-N
MW284.37 g/mol
LogP3.69
Rot. Bonds1

About 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione

3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 107805933) has the molecular formula C13H8N4S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID107805933
Molecular FormulaC13H8N4S2
Molecular Weight284.37 g/mol
Exact Mass284.02
IUPAC Name3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1-c1ccc2ncsc2c1
InChIInChI=1S/C13H8N4S2/c18-13-16-10-2-1-5-14-12(10)17(13)8-3-4-9-11(6-8)19-7-15-9/h1-7H,(H,16,18)
InChIKeyIMLXATFXTGWTDY-UHFFFAOYSA-N
XLogP3.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
CID 107805939
3-(1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridin-2-amine
CID 107805988
3-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290109
3-(4-methoxy-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290120
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
3-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290028
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
CID 107806447
3-(4-propoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289232
3-(4-bromo-2,6-difluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290132
6-(1,3-benzothiazol-6-yl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107805943
3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289797
3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 82820193

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 107805933) is 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cccnc2n1-c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is IMLXATFXTGWTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S2/c18-13-16-10-2-1-5-14-12(10)17(13)8-3-4-9-11(6-8)19-7-15-9/h1-7H,(H,16,18).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 284.37 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 107805933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).