2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole

C42H25N7OS — CID 141209815

IUPAC2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)[nH]cc2c1
InChIInChI=1S/C42H25N7OS/c1-2-12-24-23(11-1)22-43-38(24)26-21-27(40-44-29-15-5-6-16-30(29)45-40)35(39-25-13-3-4-14-28(25)48-49-39)37(42-47-32-18-8-10-20-34(32)51-42)36(26)41-46-31-17-7-9-19-33(31)50-41/h1-22,43H,(H,44,45)(H,48,49)
InChIKeyGIQGJHAYSPXKSF-UHFFFAOYSA-N
MW675.78 g/mol
LogP11.01
Rot. Bonds5

About 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole (PubChem CID 141209815) has the molecular formula C42H25N7OS and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
PubChem CID141209815
Molecular FormulaC42H25N7OS
Molecular Weight675.78 g/mol
Exact Mass675.18
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)[nH]cc2c1
InChIInChI=1S/C42H25N7OS/c1-2-12-24-23(11-1)22-43-38(24)26-21-27(40-44-29-15-5-6-16-30(29)45-40)35(39-25-13-3-4-14-28(25)48-49-39)37(42-47-32-18-8-10-20-34(32)51-42)36(26)41-46-31-17-7-9-19-33(31)50-41/h1-22,43H,(H,44,45)(H,48,49)
InChIKeyGIQGJHAYSPXKSF-UHFFFAOYSA-N
XLogP11.01
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
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
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
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-[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-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole (CID 141209815) is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole is c1ccc2c(-c3cc(-c4nc5ccccc5[nH]4)c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4o3)[nH]cc2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole?
The InChIKey is GIQGJHAYSPXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N7OS/c1-2-12-24-23(11-1)22-43-38(24)26-21-27(40-44-29-15-5-6-16-30(29)45-40)35(39-25-13-3-4-14-28(25)48-49-39)37(42-47-32-18-8-10-20-34(32)51-42)36(26)41-46-31-17-7-9-19-33(31)50-41/h1-22,43H,(H,44,45)(H,48,49).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole?
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole has a molecular weight of 675.78 g/mol, XLogP of 11.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141209815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).