4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole

C16H8Br2Cl2N2S3 — CID 123551858

IUPAC4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
SMILESCc1cc(-c2c(Cl)c(Cl)c(-c3cc(C)c(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C16H8Br2Cl2N2S3/c1-5-3-7(23-15(5)17)9-11(19)12(20)10(14-13(9)21-25-22-14)8-4-6(2)16(18)24-8/h3-4H,1-2H3
InChIKeyUSNXIVXDFWHTOY-UHFFFAOYSA-N
MW555.17 g/mol
LogP8.60
Rot. Bonds2

About 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole

4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole (PubChem CID 123551858) has the molecular formula C16H8Br2Cl2N2S3 and a molecular weight of 555.17 g/mol. Its IUPAC name is 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
PubChem CID123551858
Molecular FormulaC16H8Br2Cl2N2S3
Molecular Weight555.17 g/mol
Exact Mass551.76
IUPAC Name4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
SMILESCc1cc(-c2c(Cl)c(Cl)c(-c3cc(C)c(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C16H8Br2Cl2N2S3/c1-5-3-7(23-15(5)17)9-11(19)12(20)10(14-13(9)21-25-22-14)8-4-6(2)16(18)24-8/h3-4H,1-2H3
InChIKeyUSNXIVXDFWHTOY-UHFFFAOYSA-N
XLogP8.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole (CID 123551858) is 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole is Cc1cc(-c2c(Cl)c(Cl)c(-c3cc(C)c(Br)s3)c3nsnc23)sc1Br.
What is the InChIKey of 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole?
The InChIKey is USNXIVXDFWHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2Cl2N2S3/c1-5-3-7(23-15(5)17)9-11(19)12(20)10(14-13(9)21-25-22-14)8-4-6(2)16(18)24-8/h3-4H,1-2H3.
What are the key properties of 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole?
4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole has a molecular weight of 555.17 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole is sourced from PubChem (CID 123551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).