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

C14H8ClFN4S2 — CID 58612170

IUPAC7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C14H8ClFN4S2/c1-21-14-20-13-12(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)
InChIKeyVOEBWGNAXUDALD-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.82
Rot. Bonds3

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

7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612170) has the molecular formula C14H8ClFN4S2 and a molecular weight of 350.83 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612170
Molecular FormulaC14H8ClFN4S2
Molecular Weight350.83 g/mol
Exact Mass349.99
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C14H8ClFN4S2/c1-21-14-20-13-12(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)
InChIKeyVOEBWGNAXUDALD-UHFFFAOYSA-N
XLogP4.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612170) is 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CSc1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is VOEBWGNAXUDALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4S2/c1-21-14-20-13-12(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-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 350.83 g/mol, XLogP of 4.82, 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-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).