2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole

C16H13NS2 — CID 6296621

IUPAC2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(/C=C/Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NS2/c1-12-6-8-13(9-7-12)10-11-18-16-17-14-4-2-3-5-15(14)19-16/h2-11H,1H3/b11-10+
InChIKeyLYPPPFCEWISKCO-ZHACJKMWSA-N
MW283.42 g/mol
LogP5.37
Rot. Bonds3

About 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole

2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole (PubChem CID 6296621) has the molecular formula C16H13NS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
PubChem CID6296621
Molecular FormulaC16H13NS2
Molecular Weight283.42 g/mol
Exact Mass283.05
IUPAC Name2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(/C=C/Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NS2/c1-12-6-8-13(9-7-12)10-11-18-16-17-14-4-2-3-5-15(14)19-16/h2-11H,1H3/b11-10+
InChIKeyLYPPPFCEWISKCO-ZHACJKMWSA-N
XLogP5.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.42
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
1-methyl-4-[(E)-2-phenylethenyl]sulfanylbenzene
CID 6082395
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole (CID 6296621) is 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole is Cc1ccc(/C=C/Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole?
The InChIKey is LYPPPFCEWISKCO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13NS2/c1-12-6-8-13(9-7-12)10-11-18-16-17-14-4-2-3-5-15(14)19-16/h2-11H,1H3/b11-10+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole?
2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole has a molecular weight of 283.42 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 6296621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).