4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione

C44H24N6O3S — CID 141193422

IUPAC4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2-c1cc(-c2nc3ccccc3o2)c(-c2nsc3ccccc23)c(-c2n[nH]c3ccccc23)c1-c1ccc2ccccc2n1
InChIInChI=1S/C44H24N6O3S/c51-42-27-14-9-13-24(36(27)43(52)47-42)28-22-29(44-46-32-17-6-7-18-34(32)53-44)38(41-26-12-3-8-19-35(26)54-50-41)39(40-25-11-2-5-16-31(25)48-49-40)37(28)33-21-20-23-10-1-4-15-30(23)45-33/h1-22H,(H,48,49)(H,47,51,52)
InChIKeyKZADWBABIPMHRF-UHFFFAOYSA-N
MW716.78 g/mol
LogP10.08
Rot. Bonds5

About 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione

4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione (PubChem CID 141193422) has the molecular formula C44H24N6O3S and a molecular weight of 716.78 g/mol. Its IUPAC name is 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione
PubChem CID141193422
Molecular FormulaC44H24N6O3S
Molecular Weight716.78 g/mol
Exact Mass716.16
IUPAC Name4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2-c1cc(-c2nc3ccccc3o2)c(-c2nsc3ccccc23)c(-c2n[nH]c3ccccc23)c1-c1ccc2ccccc2n1
InChIInChI=1S/C44H24N6O3S/c51-42-27-14-9-13-24(36(27)43(52)47-42)28-22-29(44-46-32-17-6-7-18-34(32)53-44)38(41-26-12-3-8-19-35(26)54-50-41)39(40-25-11-2-5-16-31(25)48-49-40)37(28)33-21-20-23-10-1-4-15-30(23)45-33/h1-22H,(H,48,49)(H,47,51,52)
InChIKeyKZADWBABIPMHRF-UHFFFAOYSA-N
XLogP10.08
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione with MolForge

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Related Compounds

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
2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141178445
2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole
CID 141338342
2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline
CID 141387526

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione (CID 141193422) is 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione is O=C1NC(=O)c2c1cccc2-c1cc(-c2nc3ccccc3o2)c(-c2nsc3ccccc23)c(-c2n[nH]c3ccccc23)c1-c1ccc2ccccc2n1.
What is the InChIKey of 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione?
The InChIKey is KZADWBABIPMHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6O3S/c51-42-27-14-9-13-24(36(27)43(52)47-42)28-22-29(44-46-32-17-6-7-18-34(32)53-44)38(41-26-12-3-8-19-35(26)54-50-41)39(40-25-11-2-5-16-31(25)48-49-40)37(28)33-21-20-23-10-1-4-15-30(23)45-33/h1-22H,(H,48,49)(H,47,51,52).
What are the key properties of 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione?
4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione has a molecular weight of 716.78 g/mol, XLogP of 10.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 141193422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).