3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile

C18H12N4S2 — CID 11187144

IUPAC3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile
SMILESCSc1nc2c(Nc3cccc(C#N)c3)c3ccccc3nc2s1
InChIInChI=1S/C18H12N4S2/c1-23-18-22-16-15(20-12-6-4-5-11(9-12)10-19)13-7-2-3-8-14(13)21-17(16)24-18/h2-9H,1H3,(H,20,21)
InChIKeyJWCGHEPXRHCSCC-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.18
Rot. Bonds3

About 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile

3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile (PubChem CID 11187144) has the molecular formula C18H12N4S2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile
PubChem CID11187144
Molecular FormulaC18H12N4S2
Molecular Weight348.46 g/mol
Exact Mass348.05
IUPAC Name3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile
SMILESCSc1nc2c(Nc3cccc(C#N)c3)c3ccccc3nc2s1
InChIInChI=1S/C18H12N4S2/c1-23-18-22-16-15(20-12-6-4-5-11(9-12)10-19)13-7-2-3-8-14(13)21-17(16)24-18/h2-9H,1H3,(H,20,21)
InChIKeyJWCGHEPXRHCSCC-UHFFFAOYSA-N
XLogP5.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile (CID 11187144) is 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile is CSc1nc2c(Nc3cccc(C#N)c3)c3ccccc3nc2s1.
What is the InChIKey of 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile?
The InChIKey is JWCGHEPXRHCSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S2/c1-23-18-22-16-15(20-12-6-4-5-11(9-12)10-19)13-7-2-3-8-14(13)21-17(16)24-18/h2-9H,1H3,(H,20,21).
What are the key properties of 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile?
3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile has a molecular weight of 348.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-yl)amino]benzonitrile is sourced from PubChem (CID 11187144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).