4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C16H12N2S3 — CID 67017025

IUPAC4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1csc(-c2ccc(-c3cc(C)cs3)c3nsnc23)c1
InChIInChI=1S/C16H12N2S3/c1-9-5-13(19-7-9)11-3-4-12(14-6-10(2)8-20-14)16-15(11)17-21-18-16/h3-8H,1-2H3
InChIKeyOYAHITSGBBWUEQ-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.77
Rot. Bonds2

About 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 67017025) has the molecular formula C16H12N2S3 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID67017025
Molecular FormulaC16H12N2S3
Molecular Weight328.49 g/mol
Exact Mass328.02
IUPAC Name4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1csc(-c2ccc(-c3cc(C)cs3)c3nsnc23)c1
InChIInChI=1S/C16H12N2S3/c1-9-5-13(19-7-9)11-3-4-12(14-6-10(2)8-20-14)16-15(11)17-21-18-16/h3-8H,1-2H3
InChIKeyOYAHITSGBBWUEQ-UHFFFAOYSA-N
XLogP5.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 67017025) is 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Cc1csc(-c2ccc(-c3cc(C)cs3)c3nsnc23)c1.
What is the InChIKey of 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is OYAHITSGBBWUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S3/c1-9-5-13(19-7-9)11-3-4-12(14-6-10(2)8-20-14)16-15(11)17-21-18-16/h3-8H,1-2H3.
What are the key properties of 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 328.49 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 67017025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).