4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol

C18H17NO2S — CID 135556592

IUPAC4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
SMILESCOc1ccc2nc(/C=C/c3cc(C)c(O)c(C)c3)sc2c1
InChIInChI=1S/C18H17NO2S/c1-11-8-13(9-12(2)18(11)20)4-7-17-19-15-6-5-14(21-3)10-16(15)22-17/h4-10,20H,1-3H3/b7-4+
InChIKeyKJQHTDPLHDHGOY-QPJJXVBHSA-N
MW311.41 g/mol
LogP4.80
Rot. Bonds3

About 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol

4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol (PubChem CID 135556592) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
PubChem CID135556592
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
SMILESCOc1ccc2nc(/C=C/c3cc(C)c(O)c(C)c3)sc2c1
InChIInChI=1S/C18H17NO2S/c1-11-8-13(9-12(2)18(11)20)4-7-17-19-15-6-5-14(21-3)10-16(15)22-17/h4-10,20H,1-3H3/b7-4+
InChIKeyKJQHTDPLHDHGOY-QPJJXVBHSA-N
XLogP4.80
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
CID 170498190

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol (CID 135556592) is 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol is COc1ccc2nc(/C=C/c3cc(C)c(O)c(C)c3)sc2c1.
What is the InChIKey of 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol?
The InChIKey is KJQHTDPLHDHGOY-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-11-8-13(9-12(2)18(11)20)4-7-17-19-15-6-5-14(21-3)10-16(15)22-17/h4-10,20H,1-3H3/b7-4+.
What are the key properties of 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol?
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol has a molecular weight of 311.41 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol is sourced from PubChem (CID 135556592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).