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

C21H18N2OS — CID 25136647

IUPAC4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H18N2OS/c1-23(2)16-9-7-15(8-10-16)19-13-11-17(24-19)12-14-21-22-18-5-3-4-6-20(18)25-21/h3-14H,1-2H3/b14-12+
InChIKeySCBPNLXNROLOTA-WYMLVPIESA-N
MW346.46 g/mol
LogP5.79
Rot. Bonds4

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

4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline (PubChem CID 25136647) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline
PubChem CID25136647
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H18N2OS/c1-23(2)16-9-7-15(8-10-16)19-13-11-17(24-19)12-14-21-22-18-5-3-4-6-20(18)25-21/h3-14H,1-2H3/b14-12+
InChIKeySCBPNLXNROLOTA-WYMLVPIESA-N
XLogP5.79
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-1-methylpyrrol-2-yl]-N,N-dimethylaniline
CID 25136669
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
2-phenyl-5-[(Z)-2-(5-phenylfuran-2-yl)ethenyl]furan
CID 11381399
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 6224077
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
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline (CID 25136647) is 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(/C=C/c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline?
The InChIKey is SCBPNLXNROLOTA-WYMLVPIESA-N. The full InChI is InChI=1S/C21H18N2OS/c1-23(2)16-9-7-15(8-10-16)19-13-11-17(24-19)12-14-21-22-18-5-3-4-6-20(18)25-21/h3-14H,1-2H3/b14-12+.
What are the key properties of 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline?
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline has a molecular weight of 346.46 g/mol, XLogP of 5.79, 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]furan-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 25136647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).