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

C16H11ClN2S3 — CID 123567894

IUPAC5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1csc(-c2cc(Cl)c(-c3cc(C)cs3)c3nsnc23)c1
InChIInChI=1S/C16H11ClN2S3/c1-8-3-12(20-6-8)10-5-11(17)14(13-4-9(2)7-21-13)16-15(10)18-22-19-16/h3-7H,1-2H3
InChIKeyVTIOOWDTKKZIHB-UHFFFAOYSA-N
MW362.93 g/mol
LogP6.42
Rot. Bonds2

About 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole

5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 123567894) has the molecular formula C16H11ClN2S3 and a molecular weight of 362.93 g/mol. Its IUPAC name is 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID123567894
Molecular FormulaC16H11ClN2S3
Molecular Weight362.93 g/mol
Exact Mass361.98
IUPAC Name5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1csc(-c2cc(Cl)c(-c3cc(C)cs3)c3nsnc23)c1
InChIInChI=1S/C16H11ClN2S3/c1-8-3-12(20-6-8)10-5-11(17)14(13-4-9(2)7-21-13)16-15(10)18-22-19-16/h3-7H,1-2H3
InChIKeyVTIOOWDTKKZIHB-UHFFFAOYSA-N
XLogP6.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 56.42
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-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 123567894) is 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Cc1csc(-c2cc(Cl)c(-c3cc(C)cs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is VTIOOWDTKKZIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S3/c1-8-3-12(20-6-8)10-5-11(17)14(13-4-9(2)7-21-13)16-15(10)18-22-19-16/h3-7H,1-2H3.
What are the key properties of 5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
5-chloro-4,7-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 362.93 g/mol, XLogP of 6.42, 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-bis(4-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 123567894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).