2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole

C16H11F2NOS — CID 9448034

IUPAC2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C16H11F2NOS/c1-20-11-4-6-14-15(9-11)21-16(19-14)7-3-10-2-5-12(17)13(18)8-10/h2-9H,1H3/b7-3+
InChIKeyVVNADKHCFUVFOS-XVNBXDOJSA-N
MW303.33 g/mol
LogP4.75
Rot. Bonds3

About 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 9448034) has the molecular formula C16H11F2NOS and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
PubChem CID9448034
Molecular FormulaC16H11F2NOS
Molecular Weight303.33 g/mol
Exact Mass303.05
IUPAC Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C16H11F2NOS/c1-20-11-4-6-14-15(9-11)21-16(19-14)7-3-10-2-5-12(17)13(18)8-10/h2-9H,1H3/b7-3+
InChIKeyVVNADKHCFUVFOS-XVNBXDOJSA-N
XLogP4.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
CID 167910512
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 75855054
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
CID 170498190
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole (CID 9448034) is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(/C=C/c3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is VVNADKHCFUVFOS-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H11F2NOS/c1-20-11-4-6-14-15(9-11)21-16(19-14)7-3-10-2-5-12(17)13(18)8-10/h2-9H,1H3/b7-3+.
What are the key properties of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole?
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 303.33 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 9448034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).