4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline

C22H21N3S — CID 25136669

IUPAC4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H21N3S/c1-24(2)17-10-8-16(9-11-17)20-14-12-18(25(20)3)13-15-22-23-19-6-4-5-7-21(19)26-22/h4-15H,1-3H3/b15-13+
InChIKeyFNZPNCWWLXUIOB-FYWRMAATSA-N
MW359.50 g/mol
LogP5.54
Rot. Bonds4

About 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline

4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline (PubChem CID 25136669) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline
PubChem CID25136669
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H21N3S/c1-24(2)17-10-8-16(9-11-17)20-14-12-18(25(20)3)13-15-22-23-19-6-4-5-7-21(19)26-22/h4-15H,1-3H3/b15-13+
InChIKeyFNZPNCWWLXUIOB-FYWRMAATSA-N
XLogP5.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline
CID 25136647
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylimidazol-4-yl]-N,N-dimethylaniline
CID 132537111
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile
CID 16649384
zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)
CID 56654205
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline (CID 25136669) is 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)n2C)cc1.
What is the InChIKey of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline?
The InChIKey is FNZPNCWWLXUIOB-FYWRMAATSA-N. The full InChI is InChI=1S/C22H21N3S/c1-24(2)17-10-8-16(9-11-17)20-14-12-18(25(20)3)13-15-22-23-19-6-4-5-7-21(19)26-22/h4-15H,1-3H3/b15-13+.
What are the key properties of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline?
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline has a molecular weight of 359.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 25136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).