4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide

C19H20N2O2S2 — CID 10451940

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S2/c1-3-21(4-2)25(22,23)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)24-19/h5-14H,3-4H2,1-2H3/b14-11+
InChIKeyIYTCMWSUAKFEFW-SDNWHVSQSA-N
MW372.52 g/mol
LogP4.50
Rot. Bonds6

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

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide (PubChem CID 10451940) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide
PubChem CID10451940
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S2/c1-3-21(4-2)25(22,23)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)24-19/h5-14H,3-4H2,1-2H3/b14-11+
InChIKeyIYTCMWSUAKFEFW-SDNWHVSQSA-N
XLogP4.50
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
2-Phenylbenzothiazole
CID 13439
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
Mls000737657
CID 233874
Benzothiazole, 2,5-dimethyl-
CID 7227
Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
CID 22489
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
CID 41464

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide (CID 10451940) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is IYTCMWSUAKFEFW-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-21(4-2)25(22,23)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)24-19/h5-14H,3-4H2,1-2H3/b14-11+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 372.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 10451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).