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3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole

C28H18N12OS2 — CID 141028377

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole
SMILESc1csc(N2C(c3cccc4snnc34)=C(c3ncc[nH]3)N(c3ccn[nH]3)C2(c2ccon2)c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C28H18N12OS2/c1-4-16(22-18(6-1)43-38-36-22)23-24(26-30-12-13-31-26)39(20-8-11-32-35-20)28(19-9-14-41-37-19,40(23)21-7-3-15-42-21)27-33-17-5-2-10-29-25(17)34-27/h1-15H,(H,30,31)(H,32,35)(H,29,33,34)
InChIKeyZNGIRBJKZMUMSN-UHFFFAOYSA-N
MW602.67 g/mol
LogP5.21
Rot. Bonds6

About 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole

3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole (PubChem CID 141028377) has the molecular formula C28H18N12OS2 and a molecular weight of 602.67 g/mol. Its IUPAC name is 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole
PubChem CID141028377
Molecular FormulaC28H18N12OS2
Molecular Weight602.67 g/mol
Exact Mass602.12
IUPAC Name3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole
SMILESc1csc(N2C(c3cccc4snnc34)=C(c3ncc[nH]3)N(c3ccn[nH]3)C2(c2ccon2)c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C28H18N12OS2/c1-4-16(22-18(6-1)43-38-36-22)23-24(26-30-12-13-31-26)39(20-8-11-32-35-20)28(19-9-14-41-37-19,40(23)21-7-3-15-42-21)27-33-17-5-2-10-29-25(17)34-27/h1-15H,(H,30,31)(H,32,35)(H,29,33,34)
InChIKeyZNGIRBJKZMUMSN-UHFFFAOYSA-N
XLogP5.21
TPSA157.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole?
The IUPAC name of 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole (CID 141028377) is 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole is c1csc(N2C(c3cccc4snnc34)=C(c3ncc[nH]3)N(c3ccn[nH]3)C2(c2ccon2)c2nc3ncccc3[nH]2)c1.
What is the InChIKey of 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole?
The InChIKey is ZNGIRBJKZMUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N12OS2/c1-4-16(22-18(6-1)43-38-36-22)23-24(26-30-12-13-31-26)39(20-8-11-32-35-20)28(19-9-14-41-37-19,40(23)21-7-3-15-42-21)27-33-17-5-2-10-29-25(17)34-27/h1-15H,(H,30,31)(H,32,35)(H,29,33,34).
What are the key properties of 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole?
3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole has a molecular weight of 602.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,3-benzothiadiazol-4-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-3-thiophen-2-ylimidazol-2-yl]-1,2-oxazole is sourced from PubChem (CID 141028377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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