2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole

C21H23NS — CID 122183838

IUPAC2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole
SMILESCCc1cc(/C=C/c2nc3ccccc3s2)cc(CC)c1CC
InChIInChI=1S/C21H23NS/c1-4-16-13-15(14-17(5-2)18(16)6-3)11-12-21-22-19-9-7-8-10-20(19)23-21/h7-14H,4-6H2,1-3H3/b12-11+
InChIKeyDQKIMAWBUWDSIO-VAWYXSNFSA-N
MW321.49 g/mol
LogP6.15
Rot. Bonds5

About 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 122183838) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole
PubChem CID122183838
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole
SMILESCCc1cc(/C=C/c2nc3ccccc3s2)cc(CC)c1CC
InChIInChI=1S/C21H23NS/c1-4-16-13-15(14-17(5-2)18(16)6-3)11-12-21-22-19-9-7-8-10-20(19)23-21/h7-14H,4-6H2,1-3H3/b12-11+
InChIKeyDQKIMAWBUWDSIO-VAWYXSNFSA-N
XLogP6.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole (CID 122183838) is 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole is CCc1cc(/C=C/c2nc3ccccc3s2)cc(CC)c1CC.
What is the InChIKey of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is DQKIMAWBUWDSIO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23NS/c1-4-16-13-15(14-17(5-2)18(16)6-3)11-12-21-22-19-9-7-8-10-20(19)23-21/h7-14H,4-6H2,1-3H3/b12-11+.
What are the key properties of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 321.49 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 122183838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).