2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole

C17H12N2S2 — CID 3008309

IUPAC2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1cnc2c(CSc3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C17H12N2S2/c1-2-9-15-14(8-1)19-17(21-15)20-11-13-6-3-5-12-7-4-10-18-16(12)13/h1-10H,11H2
InChIKeyCLIOTDVLFYJJEL-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.14
Rot. Bonds3

About 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole

2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 3008309) has the molecular formula C17H12N2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID3008309
Molecular FormulaC17H12N2S2
Molecular Weight308.43 g/mol
Exact Mass308.04
IUPAC Name2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1cnc2c(CSc3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C17H12N2S2/c1-2-9-15-14(8-1)19-17(21-15)20-11-13-6-3-5-12-7-4-10-18-16(12)13/h1-10H,11H2
InChIKeyCLIOTDVLFYJJEL-UHFFFAOYSA-N
XLogP5.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole (CID 3008309) is 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole is c1cnc2c(CSc3nc4ccccc4s3)cccc2c1.
What is the InChIKey of 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is CLIOTDVLFYJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S2/c1-2-9-15-14(8-1)19-17(21-15)20-11-13-6-3-5-12-7-4-10-18-16(12)13/h1-10H,11H2.
What are the key properties of 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole?
2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 308.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 3008309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).