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

C22H18N2O2S2 — CID 11742083

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O2S2/c25-28(26,23-16-18-6-2-1-3-7-18)19-13-10-17(11-14-19)12-15-22-24-20-8-4-5-9-21(20)27-22/h1-15,23H,16H2/b15-12+
InChIKeyAZEUFBSHSSIUMN-NTCAYCPXSA-N
MW406.53 g/mol
LogP4.95
Rot. Bonds6

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

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide (PubChem CID 11742083) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide
PubChem CID11742083
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O2S2/c25-28(26,23-16-18-6-2-1-3-7-18)19-13-10-17(11-14-19)12-15-22-24-20-8-4-5-9-21(20)27-22/h1-15,23H,16H2/b15-12+
InChIKeyAZEUFBSHSSIUMN-NTCAYCPXSA-N
XLogP4.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
2-(4-Aminophenyl)benzothiazole
CID 234475
2-Phenylbenzothiazole
CID 13439
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
CID 22489
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
CID 41464
Styryl 7
CID 1549069
2-(1,3-Benzothiazol-2-yl)aniline
CID 667680
4-(1,3-Benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11687981
benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
CID 103345
Exciton
CID 5281952

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide (CID 11742083) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide?
The InChIKey is AZEUFBSHSSIUMN-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c25-28(26,23-16-18-6-2-1-3-7-18)19-13-10-17(11-14-19)12-15-22-24-20-8-4-5-9-21(20)27-22/h1-15,23H,16H2/b15-12+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-benzylbenzenesulfonamide has a molecular weight of 406.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 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-benzylbenzenesulfonamide is sourced from PubChem (CID 11742083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).