2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole

C21H23NO2S — CID 6183540

IUPAC2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCCC(C)C
InChIInChI=1S/C21H23NO2S/c1-15(2)12-13-24-18-10-8-16(14-19(18)23-3)9-11-21-22-17-6-4-5-7-20(17)25-21/h4-11,14-15H,12-13H2,1-3H3/b11-9+
InChIKeyCTVYZPKHVGFGSD-PKNBQFBNSA-N
MW353.49 g/mol
LogP5.90
Rot. Bonds7

About 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 6183540) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID6183540
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCCC(C)C
InChIInChI=1S/C21H23NO2S/c1-15(2)12-13-24-18-10-8-16(14-19(18)23-3)9-11-21-22-17-6-4-5-7-20(17)25-21/h4-11,14-15H,12-13H2,1-3H3/b11-9+
InChIKeyCTVYZPKHVGFGSD-PKNBQFBNSA-N
XLogP5.90
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 3921708
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
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
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole (CID 6183540) is 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole is COc1cc(/C=C/c2nc3ccccc3s2)ccc1OCCC(C)C.
What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is CTVYZPKHVGFGSD-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-15(2)12-13-24-18-10-8-16(14-19(18)23-3)9-11-21-22-17-6-4-5-7-20(17)25-21/h4-11,14-15H,12-13H2,1-3H3/b11-9+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 353.49 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6183540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).