2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole

C37H20N6OS3 — CID 141036240

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
SMILESc1csc(-c2cc(-c3cccc4snnc34)c(-c3nc4ccccc4s3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C37H20N6OS3/c1-2-11-24-23(10-1)38-35(39-24)31-22(28-17-8-18-45-28)19-21(20-9-7-16-30-34(20)42-43-47-30)32(37-41-26-13-4-6-15-29(26)46-37)33(31)36-40-25-12-3-5-14-27(25)44-36/h1-19H,(H,38,39)
InChIKeyVSRKFRIAIIRDCD-UHFFFAOYSA-N
MW660.81 g/mol
LogP10.72
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141036240) has the molecular formula C37H20N6OS3 and a molecular weight of 660.81 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
PubChem CID141036240
Molecular FormulaC37H20N6OS3
Molecular Weight660.81 g/mol
Exact Mass660.09
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
SMILESc1csc(-c2cc(-c3cccc4snnc34)c(-c3nc4ccccc4s3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C37H20N6OS3/c1-2-11-24-23(10-1)38-35(39-24)31-22(28-17-8-18-45-28)19-21(20-9-7-16-30-34(20)42-43-47-30)32(37-41-26-13-4-6-15-29(26)46-37)33(31)36-40-25-12-3-5-14-27(25)44-36/h1-19H,(H,38,39)
InChIKeyVSRKFRIAIIRDCD-UHFFFAOYSA-N
XLogP10.72
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole (CID 141036240) is 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole is c1csc(-c2cc(-c3cccc4snnc34)c(-c3nc4ccccc4s3)c(-c3nc4ccccc4o3)c2-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is VSRKFRIAIIRDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N6OS3/c1-2-11-24-23(10-1)38-35(39-24)31-22(28-17-8-18-45-28)19-21(20-9-7-16-30-34(20)42-43-47-30)32(37-41-26-13-4-6-15-29(26)46-37)33(31)36-40-25-12-3-5-14-27(25)44-36/h1-19H,(H,38,39).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 660.81 g/mol, XLogP of 10.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141036240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).