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

C18H13NOS — CID 3509268

IUPAC2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole
SMILESc1ccc2cc(OCc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C18H13NOS/c1-2-6-14-11-15(10-9-13(14)5-1)20-12-18-19-16-7-3-4-8-17(16)21-18/h1-11H,12H2
InChIKeyVYPYFXSKUKPEPS-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.03
Rot. Bonds3

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

2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole (PubChem CID 3509268) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole
PubChem CID3509268
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC Name2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole
SMILESc1ccc2cc(OCc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C18H13NOS/c1-2-6-14-11-15(10-9-13(14)5-1)20-12-18-19-16-7-3-4-8-17(16)21-18/h1-11H,12H2
InChIKeyVYPYFXSKUKPEPS-UHFFFAOYSA-N
XLogP5.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole?
The IUPAC name of 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole (CID 3509268) is 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole is c1ccc2cc(OCc3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole?
The InChIKey is VYPYFXSKUKPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-6-14-11-15(10-9-13(14)5-1)20-12-18-19-16-7-3-4-8-17(16)21-18/h1-11H,12H2.
What are the key properties of 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole?
2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole has a molecular weight of 291.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-yloxymethyl)-1,3-benzothiazole is sourced from PubChem (CID 3509268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).