6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole

C16H11NOS3 — CID 46885193

IUPAC6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-c4cccs4)s3)sc2c1
InChIInChI=1S/C16H11NOS3/c1-18-10-4-5-11-15(9-10)21-16(17-11)14-7-6-13(20-14)12-3-2-8-19-12/h2-9H,1H3
InChIKeySKJHILUULVFJGU-UHFFFAOYSA-N
MW329.47 g/mol
LogP5.76
Rot. Bonds3

About 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole

6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole (PubChem CID 46885193) has the molecular formula C16H11NOS3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
PubChem CID46885193
Molecular FormulaC16H11NOS3
Molecular Weight329.47 g/mol
Exact Mass329.00
IUPAC Name6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-c4cccs4)s3)sc2c1
InChIInChI=1S/C16H11NOS3/c1-18-10-4-5-11-15(9-10)21-16(17-11)14-7-6-13(20-14)12-3-2-8-19-12/h2-9H,1H3
InChIKeySKJHILUULVFJGU-UHFFFAOYSA-N
XLogP5.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole (CID 46885193) is 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-c4cccs4)s3)sc2c1.
What is the InChIKey of 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole?
The InChIKey is SKJHILUULVFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS3/c1-18-10-4-5-11-15(9-10)21-16(17-11)14-7-6-13(20-14)12-3-2-8-19-12/h2-9H,1H3.
What are the key properties of 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole?
6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole has a molecular weight of 329.47 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 46885193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).