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

C46H30N6OS — CID 140995166

IUPAC2-[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
SMILESc1ccc2c(c1)CCN2C1=C(c2cc3ccccc3[nH]2)c2c(ccc(-c3nc4ccccc4o3)c2-c2nc3ccccc3s2)C1c1n[nH]c2ccccc12
InChIInChI=1S/C46H30N6OS/c1-4-14-31-27(12-1)25-35(47-31)42-39-29(41(43-28-13-3-5-15-32(28)50-51-43)44(42)52-24-23-26-11-2-8-18-36(26)52)21-22-30(45-48-33-16-6-9-19-37(33)53-45)40(39)46-49-34-17-7-10-20-38(34)54-46/h1-22,25,41,47H,23-24H2,(H,50,51)
InChIKeyMQDTTZPEMRIOGI-UHFFFAOYSA-N
MW714.85 g/mol
LogP11.10
Rot. Bonds5

About 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

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 (PubChem CID 140995166) has the molecular formula C46H30N6OS and a molecular weight of 714.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID140995166
Molecular FormulaC46H30N6OS
Molecular Weight714.85 g/mol
Exact Mass714.22
IUPAC Name2-[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
SMILESc1ccc2c(c1)CCN2C1=C(c2cc3ccccc3[nH]2)c2c(ccc(-c3nc4ccccc4o3)c2-c2nc3ccccc3s2)C1c1n[nH]c2ccccc12
InChIInChI=1S/C46H30N6OS/c1-4-14-31-27(12-1)25-35(47-31)42-39-29(41(43-28-13-3-5-15-32(28)50-51-43)44(42)52-24-23-26-11-2-8-18-36(26)52)21-22-30(45-48-33-16-6-9-19-37(33)53-45)40(39)46-49-34-17-7-10-20-38(34)54-46/h1-22,25,41,47H,23-24H2,(H,50,51)
InChIKeyMQDTTZPEMRIOGI-UHFFFAOYSA-N
XLogP11.10
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole
CID 91395183
2-[2-(1H-indazol-5-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 126703218
2-[2-(1H-indazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 130381043
2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
CID 140970085
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-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole
CID 141011839
2-[2-(1-Benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
CID 141026433
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
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
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
CID 141091622
2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141191093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)CCN2C1=C(c2cc3ccccc3[nH]2)c2c(ccc(-c3nc4ccccc4o3)c2-c2nc3ccccc3s2)C1c1n[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is MQDTTZPEMRIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6OS/c1-4-14-31-27(12-1)25-35(47-31)42-39-29(41(43-28-13-3-5-15-32(28)50-51-43)44(42)52-24-23-26-11-2-8-18-36(26)52)21-22-30(45-48-33-16-6-9-19-37(33)53-45)40(39)46-49-34-17-7-10-20-38(34)54-46/h1-22,25,41,47H,23-24H2,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 714.85 g/mol, XLogP of 11.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140995166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).