4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole

C12H11N5O2S2 — CID 72864894

IUPAC4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H11N5O2S2/c18-21(19,11-3-1-2-9-12(11)16-20-15-9)17-5-4-8-10(6-17)14-7-13-8/h1-3,7H,4-6H2,(H,13,14)
InChIKeyIMRQRDUOSNRPJH-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.16
Rot. Bonds2

About 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole

4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 72864894) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID72864894
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H11N5O2S2/c18-21(19,11-3-1-2-9-12(11)16-20-15-9)17-5-4-8-10(6-17)14-7-13-8/h1-3,7H,4-6H2,(H,13,14)
InChIKeyIMRQRDUOSNRPJH-UHFFFAOYSA-N
XLogP1.16
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole (CID 72864894) is 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2nc[nH]c2C1.
What is the InChIKey of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is IMRQRDUOSNRPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c18-21(19,11-3-1-2-9-12(11)16-20-15-9)17-5-4-8-10(6-17)14-7-13-8/h1-3,7H,4-6H2,(H,13,14).
What are the key properties of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole?
4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 321.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 72864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).