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

C36H21N7OS — CID 140968612

IUPAC3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4[nH]c(-c5n[nH]c6ccccc56)c(-c5nsc6ccccc56)c4c3-c3noc4ccccc34)nc2c1
InChIInChI=1S/C36H21N7OS/c1-4-12-23-19(9-1)34(41-40-23)35-31(33-21-11-3-8-16-28(21)45-43-33)30-26(37-35)18-17-22(36-38-24-13-5-6-14-25(24)39-36)29(30)32-20-10-2-7-15-27(20)44-42-32/h1-18,37H,(H,38,39)(H,40,41)
InChIKeyPRLBFRXPQUUYMX-UHFFFAOYSA-N
MW599.68 g/mol
LogP9.34
Rot. Bonds4

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

3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole (PubChem CID 140968612) has the molecular formula C36H21N7OS and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole
PubChem CID140968612
Molecular FormulaC36H21N7OS
Molecular Weight599.68 g/mol
Exact Mass599.15
IUPAC Name3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4[nH]c(-c5n[nH]c6ccccc56)c(-c5nsc6ccccc56)c4c3-c3noc4ccccc34)nc2c1
InChIInChI=1S/C36H21N7OS/c1-4-12-23-19(9-1)34(41-40-23)35-31(33-21-11-3-8-16-28(21)45-43-33)30-26(37-35)18-17-22(36-38-24-13-5-6-14-25(24)39-36)29(30)32-20-10-2-7-15-27(20)44-42-32/h1-18,37H,(H,38,39)(H,40,41)
InChIKeyPRLBFRXPQUUYMX-UHFFFAOYSA-N
XLogP9.34
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-benzimidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1,2-benzoxazole
CID 140973574
3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole
CID 141429362
6-methyl-1,2-benzothiazol-3-amine;5-methyl-2H-benzotriazole;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;6-methyl-3H-imidazo[4,5-c]pyridine;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;5-methyl-1H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,2-c]pyridine
CID 157106826
6-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;3-methyl-5H-cyclopenta[b]pyridine;3-methyl-5H-cyclopenta[c]pyridine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;6-methyl-1H-isoindole;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;3-methyl-5H-pyrrolo[3,4-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;5-methyl-1H-pyrrolo[2,3-c]pyridine;5-methyl-3H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,4-c]pyridine
CID 157402732
6-methyl-1H-benzimidazole;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-2H-benzotriazole;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;(7-methylnaphthalen-2-yl)methanamine
CID 157483946
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;3-tert-butyl-2-methylindazole;3-tert-butyl-6-methyl-2H-indazole
CID 157743096
6-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;3-methyl-5H-cyclopenta[b]pyridine;3-methyl-5H-cyclopenta[c]pyridine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-1H-isoindole;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;3-methyl-5H-pyrrolo[3,4-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,4-c]pyridine
CID 158084770
6-tert-butyl-1,2-benzothiazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-3-chloro-1,2-benzothiazole;6-tert-butyl-3-chloro-1,2-benzoxazole;6-tert-butyl-3-chloro-2H-indazole;6-tert-butyl-3-chloro-1-methylindazole;6-tert-butyl-1,2-dimethylbenzimidazole;6-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1H-indazol-3-amine;6-tert-butyl-3-methyl-1,2-benzothiazole;6-tert-butyl-3-methyl-1,2-benzoxazole;bis(6-tert-butyl-1-methylindazol-3-amine);6-tert-butyl-3-methyl-2H-indazole
CID 158176880
6-methyl-1H-benzimidazole;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazol-3-amine;6-methyl-1H-indazol-3-amine;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine
CID 158475534
6-tert-butyl-1,2-benzothiazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-3-chloro-1,2-benzothiazole;6-tert-butyl-3-chloro-1,2-benzoxazole;6-tert-butyl-3-chloro-2H-indazole;5-tert-butyl-1,2-dimethylbenzimidazole;bis(6-tert-butyl-1,2-dimethylbenzimidazole);bis(6-tert-butyl-1H-indazol-3-amine);bis(6-tert-butyl-1-methylbenzimidazol-2-amine);bis(6-tert-butyl-1-methylbenzimidazole);6-tert-butyl-3-methyl-1,2-benzothiazole;6-tert-butyl-3-methyl-1,2-benzoxazole;methane
CID 158495221
6-tert-butyl-1H-benzimidazole;6-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butyl-1,6-naphthyridine;2-tert-butyl-1,7-naphthyridine;3-tert-butyl-1,6-naphthyridine;3-tert-butyl-1,7-naphthyridine;3-tert-butyl-2,6-naphthyridine;3-tert-butyl-2,7-naphthyridine;6-tert-butyl-1,7-naphthyridine;7-tert-butyl-1,6-naphthyridine;2-tert-butylquinazoline;6-tert-butylquinazoline;7-tert-butylquinazoline
CID 158704959
6-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;6-methyl-1H-indazol-3-amine;bis(5-methyl-1H-indazole);6-methyl-1H-indazole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine;bis(6-methyl-1H-pyrazolo[4,5-b]pyridine);5-methyl-1H-pyrrolo[2,3-b]pyridine;6-methyl-1H-pyrrolo[3,2-c]pyridine
CID 158753746

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole (CID 140968612) is 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole is c1ccc2[nH]c(-c3ccc4[nH]c(-c5n[nH]c6ccccc56)c(-c5nsc6ccccc56)c4c3-c3noc4ccccc34)nc2c1.
What is the InChIKey of 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole?
The InChIKey is PRLBFRXPQUUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N7OS/c1-4-12-23-19(9-1)34(41-40-23)35-31(33-21-11-3-8-16-28(21)45-43-33)30-26(37-35)18-17-22(36-38-24-13-5-6-14-25(24)39-36)29(30)32-20-10-2-7-15-27(20)44-42-32/h1-18,37H,(H,38,39)(H,40,41).
What are the key properties of 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole?
3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole has a molecular weight of 599.68 g/mol, XLogP of 9.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 140968612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).