2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole

C34H19N9OS — CID 141091614

IUPAC2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5o4)c4nn[nH]c34)nc2c1
InChIInChI=1S/C34H19N9OS/c1-2-10-18-17(9-1)29(40-39-18)25-26(34-38-22-14-6-8-16-24(22)45-34)28(33-37-21-13-5-7-15-23(21)44-33)31-30(41-43-42-31)27(25)32-35-19-11-3-4-12-20(19)36-32/h1-16H,(H,35,36)(H,39,40)(H,41,42,43)
InChIKeyCWGYYWVPMSCGEN-UHFFFAOYSA-N
MW601.66 g/mol
LogP8.13
Rot. Bonds4

About 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole

2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole (PubChem CID 141091614) has the molecular formula C34H19N9OS and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
PubChem CID141091614
Molecular FormulaC34H19N9OS
Molecular Weight601.66 g/mol
Exact Mass601.14
IUPAC Name2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5o4)c4nn[nH]c34)nc2c1
InChIInChI=1S/C34H19N9OS/c1-2-10-18-17(9-1)29(40-39-18)25-26(34-38-22-14-6-8-16-24(22)45-34)28(33-37-21-13-5-7-15-23(21)44-33)31-30(41-43-42-31)27(25)32-35-19-11-3-4-12-20(19)36-32/h1-16H,(H,35,36)(H,39,40)(H,41,42,43)
InChIKeyCWGYYWVPMSCGEN-UHFFFAOYSA-N
XLogP8.13
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
CID 140981320
2-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
2-[4-(1,3-benzothiazol-2-yl)-2-(2,3-dihydroindol-1-yl)-1-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1H-inden-5-yl]-1,3-benzoxazole
CID 140995166
4-(1,3-benzothiazol-2-yl)-5-(1,3-benzoxazol-2-yl)-N-(2,3-dihydroindol-1-yl)-N-(1H-indol-2-yl)-1H-indazol-3-amine
CID 140995183
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
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
2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141037705
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole (CID 141091614) is 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5o4)c4nn[nH]c34)nc2c1.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole?
The InChIKey is CWGYYWVPMSCGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N9OS/c1-2-10-18-17(9-1)29(40-39-18)25-26(34-38-22-14-6-8-16-24(22)45-34)28(33-37-21-13-5-7-15-23(21)44-33)31-30(41-43-42-31)27(25)32-35-19-11-3-4-12-20(19)36-32/h1-16H,(H,35,36)(H,39,40)(H,41,42,43).
What are the key properties of 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole?
2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole has a molecular weight of 601.66 g/mol, XLogP of 8.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141091614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).