7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C14H8ClFN4OS2 — CID 68545603

IUPAC7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCS(=O)c1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C14H8ClFN4OS2/c1-23(21)14-20-13-12(22-14)11(7(5-17)6-18-13)19-8-2-3-10(16)9(15)4-8/h2-4,6H,1H3,(H,18,19)
InChIKeyLJTWXCJMBHTHOC-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.84
Rot. Bonds3

About 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 68545603) has the molecular formula C14H8ClFN4OS2 and a molecular weight of 366.83 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID68545603
Molecular FormulaC14H8ClFN4OS2
Molecular Weight366.83 g/mol
Exact Mass365.98
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCS(=O)c1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C14H8ClFN4OS2/c1-23(21)14-20-13-12(22-14)11(7(5-17)6-18-13)19-8-2-3-10(16)9(15)4-8/h2-4,6H,1H3,(H,18,19)
InChIKeyLJTWXCJMBHTHOC-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 68545603) is 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CS(=O)c1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is LJTWXCJMBHTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4OS2/c1-23(21)14-20-13-12(22-14)11(7(5-17)6-18-13)19-8-2-3-10(16)9(15)4-8/h2-4,6H,1H3,(H,18,19).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 366.83 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-2-methylsulfinyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 68545603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).