4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole

C21H16N2O3S3 — CID 71187388

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCOc1ccc(Sc2ccc(Sc3cccc4c3OCCO4)c3nsnc23)cc1
InChIInChI=1S/C21H16N2O3S3/c1-24-13-5-7-14(8-6-13)27-16-9-10-17(20-19(16)22-29-23-20)28-18-4-2-3-15-21(18)26-12-11-25-15/h2-10H,11-12H2,1H3
InChIKeyOISWPHVAYGSGRM-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.77
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole

4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 71187388) has the molecular formula C21H16N2O3S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID71187388
Molecular FormulaC21H16N2O3S3
Molecular Weight440.57 g/mol
Exact Mass440.03
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCOc1ccc(Sc2ccc(Sc3cccc4c3OCCO4)c3nsnc23)cc1
InChIInChI=1S/C21H16N2O3S3/c1-24-13-5-7-14(8-6-13)27-16-9-10-17(20-19(16)22-29-23-20)28-18-4-2-3-15-21(18)26-12-11-25-15/h2-10H,11-12H2,1H3
InChIKeyOISWPHVAYGSGRM-UHFFFAOYSA-N
XLogP5.77
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole (CID 71187388) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole is COc1ccc(Sc2ccc(Sc3cccc4c3OCCO4)c3nsnc23)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is OISWPHVAYGSGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S3/c1-24-13-5-7-14(8-6-13)27-16-9-10-17(20-19(16)22-29-23-20)28-18-4-2-3-15-21(18)26-12-11-25-15/h2-10H,11-12H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole?
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 440.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfanyl)-7-(4-methoxyphenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 71187388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).