2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole

C34H27N3OS — CID 21301872

IUPAC2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c(C)ccc4C)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C34H27N3OS/c1-22-12-13-23(2)36(22)25-16-14-24(15-17-25)33-32(34-35-29-9-5-7-11-31(29)39-34)28-8-4-6-10-30(28)37(33)26-18-20-27(38-3)21-19-26/h4-21H,1-3H3
InChIKeyGBRHTFHOQYSHBE-UHFFFAOYSA-N
MW525.68 g/mol
LogP8.99
Rot. Bonds5

About 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole

2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole (PubChem CID 21301872) has the molecular formula C34H27N3OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
PubChem CID21301872
Molecular FormulaC34H27N3OS
Molecular Weight525.68 g/mol
Exact Mass525.19
IUPAC Name2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c(C)ccc4C)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C34H27N3OS/c1-22-12-13-23(2)36(22)25-16-14-24(15-17-25)33-32(34-35-29-9-5-7-11-31(29)39-34)28-8-4-6-10-30(28)37(33)26-18-20-27(38-3)21-19-26/h4-21H,1-3H3
InChIKeyGBRHTFHOQYSHBE-UHFFFAOYSA-N
XLogP8.99
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57392730
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 57396836
N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57398016
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-[(3S)-1-(3-Methoxybenzyl)-3-pyrrolidinyl]-1,3-benzothiazole
CID 51137082
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Fluoro-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190779
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole (CID 21301872) is 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc(-n4c(C)ccc4C)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The InChIKey is GBRHTFHOQYSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3OS/c1-22-12-13-23(2)36(22)25-16-14-24(15-17-25)33-32(34-35-29-9-5-7-11-31(29)39-34)28-8-4-6-10-30(28)37(33)26-18-20-27(38-3)21-19-26/h4-21H,1-3H3.
What are the key properties of 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole has a molecular weight of 525.68 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).