2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole

C18H13NS2 — CID 588275

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2c(CSc3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2
InChIKeyYFVKWQCDKIIVGU-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.74
Rot. Bonds3

About 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole

2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 588275) has the molecular formula C18H13NS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID588275
Molecular FormulaC18H13NS2
Molecular Weight307.44 g/mol
Exact Mass307.05
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2c(CSc3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2
InChIKeyYFVKWQCDKIIVGU-UHFFFAOYSA-N
XLogP5.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole (CID 588275) is 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole is c1ccc2c(CSc3nc4ccccc4s3)cccc2c1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is YFVKWQCDKIIVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2.
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole?
2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 307.44 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 588275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).