6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole

C31H18N8OS — CID 141120899

IUPAC6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c3nonc23)c1
InChIInChI=1S/C31H18N8OS/c1-2-9-17-16(8-1)27(37-36-17)26-25(31-35-20-12-5-6-14-22(20)41-31)24(30-33-18-10-3-4-11-19(18)34-30)23(21-13-7-15-32-21)28-29(26)39-40-38-28/h1-15,32H,(H,33,34)(H,36,37)
InChIKeyFSUPEAUIURLDBX-UHFFFAOYSA-N
MW550.61 g/mol
LogP7.58
Rot. Bonds4

About 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole

6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole (PubChem CID 141120899) has the molecular formula C31H18N8OS and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole
PubChem CID141120899
Molecular FormulaC31H18N8OS
Molecular Weight550.61 g/mol
Exact Mass550.13
IUPAC Name6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c3nonc23)c1
InChIInChI=1S/C31H18N8OS/c1-2-9-17-16(8-1)27(37-36-17)26-25(31-35-20-12-5-6-14-22(20)41-31)24(30-33-18-10-3-4-11-19(18)34-30)23(21-13-7-15-32-21)28-29(26)39-40-38-28/h1-15,32H,(H,33,34)(H,36,37)
InChIKeyFSUPEAUIURLDBX-UHFFFAOYSA-N
XLogP7.58
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole (CID 141120899) is 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole is c1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4s3)c(-c3n[nH]c4ccccc34)c3nonc23)c1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole?
The InChIKey is FSUPEAUIURLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N8OS/c1-2-9-17-16(8-1)27(37-36-17)26-25(31-35-20-12-5-6-14-22(20)41-31)24(30-33-18-10-3-4-11-19(18)34-30)23(21-13-7-15-32-21)28-29(26)39-40-38-28/h1-15,32H,(H,33,34)(H,36,37).
What are the key properties of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole?
6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole has a molecular weight of 550.61 g/mol, XLogP of 7.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-4-(1H-indazol-3-yl)-7-(1H-pyrrol-2-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 141120899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).