2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole

C49H32N4OS2 — CID 21301869

IUPAC2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c(-c5ccccc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C49H32N4OS2/c1-54-35-29-27-34(28-30-35)53-41-20-10-6-16-37(41)45(49-51-39-18-8-12-22-43(39)56-49)47(53)32-23-25-33(26-24-32)52-40-19-9-5-15-36(40)44(46(52)31-13-3-2-4-14-31)48-50-38-17-7-11-21-42(38)55-48/h2-30H,1H3
InChIKeyZEIXPVRDGSYTLI-UHFFFAOYSA-N
MW756.96 g/mol
LogP13.47
Rot. Bonds7

About 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole

2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole (PubChem CID 21301869) has the molecular formula C49H32N4OS2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole
PubChem CID21301869
Molecular FormulaC49H32N4OS2
Molecular Weight756.96 g/mol
Exact Mass756.20
IUPAC Name2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c(-c5ccccc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C49H32N4OS2/c1-54-35-29-27-34(28-30-35)53-41-20-10-6-16-37(41)45(49-51-39-18-8-12-22-43(39)56-49)47(53)32-23-25-33(26-24-32)52-40-19-9-5-15-36(40)44(46(52)31-13-3-2-4-14-31)48-50-38-17-7-11-21-42(38)55-48/h2-30H,1H3
InChIKeyZEIXPVRDGSYTLI-UHFFFAOYSA-N
XLogP13.47
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-methoxy-1,3-benzothiazole
CID 72190783
6-Methoxy-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190784
6-Methoxy-2-[4-[2-methyl-5-(4-nitrophenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72191082
2-[12-(1,3-Benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
CID 46242125
6,6'-(3-((9,9-dimethyl-9h-fluoren-3-yl)(4-methoxyphenyl)amino)thiophene-2,5-diyl)bis(N-(9,9-dimethyl-9h-fluoren-2-yl)-N,9-bis(4-methoxyphenyl)-9h-carbazol-3-amine)
CID 164853834
2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine
CID 70828027
Bis(3,6-ditert-butyl-9-[2-methyl-6-phenyl-4-(trifluoromethyl)phenyl]carbazole);3,6-ditert-butyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole;3,6-ditert-butyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole;3-methoxy-6-methyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158304994
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
CID 1819020
2-(4-Methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole
CID 11975845

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole (CID 21301869) is 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc(-n4c(-c5ccccc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole?
The InChIKey is ZEIXPVRDGSYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4OS2/c1-54-35-29-27-34(28-30-35)53-41-20-10-6-16-37(41)45(49-51-39-18-8-12-22-43(39)56-49)47(53)32-23-25-33(26-24-32)52-40-19-9-5-15-36(40)44(46(52)31-13-3-2-4-14-31)48-50-38-17-7-11-21-42(38)55-48/h2-30H,1H3.
What are the key properties of 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole?
2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole has a molecular weight of 756.96 g/mol, XLogP of 13.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).