5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

C14H7ClN2S3 — CID 67514964

IUPAC5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESClc1cc(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H7ClN2S3/c15-9-7-8(10-3-1-5-18-10)13-14(17-20-16-13)12(9)11-4-2-6-19-11/h1-7H
InChIKeyQJEITCMUSHOTNS-UHFFFAOYSA-N
MW334.88 g/mol
LogP5.80
Rot. Bonds2

About 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 67514964) has the molecular formula C14H7ClN2S3 and a molecular weight of 334.88 g/mol. Its IUPAC name is 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID67514964
Molecular FormulaC14H7ClN2S3
Molecular Weight334.88 g/mol
Exact Mass333.95
IUPAC Name5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESClc1cc(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H7ClN2S3/c15-9-7-8(10-3-1-5-18-10)13-14(17-20-16-13)12(9)11-4-2-6-19-11/h1-7H
InChIKeyQJEITCMUSHOTNS-UHFFFAOYSA-N
XLogP5.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (CID 67514964) is 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is Clc1cc(-c2cccs2)c2nsnc2c1-c1cccs1.
What is the InChIKey of 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is QJEITCMUSHOTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2S3/c15-9-7-8(10-3-1-5-18-10)13-14(17-20-16-13)12(9)11-4-2-6-19-11/h1-7H.
What are the key properties of 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 334.88 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 67514964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).