6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole

C13H11NOS2 — CID 67564031

IUPAC6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(Cc3cccs3)sc2c1
InChIInChI=1S/C13H11NOS2/c1-15-9-4-5-11-12(7-9)17-13(14-11)8-10-3-2-6-16-10/h2-7H,8H2,1H3
InChIKeyFQVRCAVBDQOBFP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.96
Rot. Bonds3

About 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole

6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole (PubChem CID 67564031) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole
PubChem CID67564031
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(Cc3cccs3)sc2c1
InChIInChI=1S/C13H11NOS2/c1-15-9-4-5-11-12(7-9)17-13(14-11)8-10-3-2-6-16-10/h2-7H,8H2,1H3
InChIKeyFQVRCAVBDQOBFP-UHFFFAOYSA-N
XLogP3.96
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole (CID 67564031) is 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole is COc1ccc2nc(Cc3cccs3)sc2c1.
What is the InChIKey of 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is FQVRCAVBDQOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c1-15-9-4-5-11-12(7-9)17-13(14-11)8-10-3-2-6-16-10/h2-7H,8H2,1H3.
What are the key properties of 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole?
6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 261.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 67564031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).