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

C15H11ClN4OS2 — CID 58612183

IUPAC7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3nc(SC)sc23)c1
InChIInChI=1S/C15H11ClN4OS2/c1-21-9-3-4-10(16)11(5-9)19-12-8(6-17)7-18-14-13(12)23-15(20-14)22-2/h3-5,7H,1-2H3,(H,18,19)
InChIKeyQOTAJAYBPWEMDL-UHFFFAOYSA-N
MW362.87 g/mol
LogP4.69
Rot. Bonds4

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

7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612183) has the molecular formula C15H11ClN4OS2 and a molecular weight of 362.87 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612183
Molecular FormulaC15H11ClN4OS2
Molecular Weight362.87 g/mol
Exact Mass362.01
IUPAC Name7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3nc(SC)sc23)c1
InChIInChI=1S/C15H11ClN4OS2/c1-21-9-3-4-10(16)11(5-9)19-12-8(6-17)7-18-14-13(12)23-15(20-14)22-2/h3-5,7H,1-2H3,(H,18,19)
InChIKeyQOTAJAYBPWEMDL-UHFFFAOYSA-N
XLogP4.69
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612183) is 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is COc1ccc(Cl)c(Nc2c(C#N)cnc3nc(SC)sc23)c1.
What is the InChIKey of 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is QOTAJAYBPWEMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS2/c1-21-9-3-4-10(16)11(5-9)19-12-8(6-17)7-18-14-13(12)23-15(20-14)22-2/h3-5,7H,1-2H3,(H,18,19).
What are the key properties of 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 362.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).