5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile

C14H9FN4OS — CID 82682697

IUPAC5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(F)cc3C#N)c2n1
InChIInChI=1S/C14H9FN4OS/c1-20-12-5-3-10-13(18-12)19(14(21)17-10)11-4-2-9(15)6-8(11)7-16/h2-6H,1H3,(H,17,21)
InChIKeyXXBJEUONQKXAQQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.10
Rot. Bonds2

About 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile

5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (PubChem CID 82682697) has the molecular formula C14H9FN4OS and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
PubChem CID82682697
Molecular FormulaC14H9FN4OS
Molecular Weight300.32 g/mol
Exact Mass300.05
IUPAC Name5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(F)cc3C#N)c2n1
InChIInChI=1S/C14H9FN4OS/c1-20-12-5-3-10-13(18-12)19(14(21)17-10)11-4-2-9(15)6-8(11)7-16/h2-6H,1H3,(H,17,21)
InChIKeyXXBJEUONQKXAQQ-UHFFFAOYSA-N
XLogP3.10
TPSA66.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile (CID 82682697) is 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is COc1ccc2[nH]c(=S)n(-c3ccc(F)cc3C#N)c2n1.
What is the InChIKey of 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
The InChIKey is XXBJEUONQKXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4OS/c1-20-12-5-3-10-13(18-12)19(14(21)17-10)11-4-2-9(15)6-8(11)7-16/h2-6H,1H3,(H,17,21).
What are the key properties of 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile?
5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile is sourced from PubChem (CID 82682697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).