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

C17H15NO3S — CID 135519915

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C17H15NO3S/c1-20-13-9-11(10-14(21-2)17(13)19)7-8-16-18-12-5-3-4-6-15(12)22-16/h3-10,19H,1-2H3/b8-7+
InChIKeyUJBXCLPXVBYQIB-BQYQJAHWSA-N
MW313.38 g/mol
LogP4.19
Rot. Bonds4

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

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol (PubChem CID 135519915) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
PubChem CID135519915
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C17H15NO3S/c1-20-13-9-11(10-14(21-2)17(13)19)7-8-16-18-12-5-3-4-6-15(12)22-16/h3-10,19H,1-2H3/b8-7+
InChIKeyUJBXCLPXVBYQIB-BQYQJAHWSA-N
XLogP4.19
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
CID 135771332
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol (CID 135519915) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol is COc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The InChIKey is UJBXCLPXVBYQIB-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-13-9-11(10-14(21-2)17(13)19)7-8-16-18-12-5-3-4-6-15(12)22-16/h3-10,19H,1-2H3/b8-7+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol has a molecular weight of 313.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 135519915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).