2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole

C19H17F2NO4S — CID 9448058

IUPAC2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)sc2c1
InChIInChI=1S/C19H17F2NO4S/c1-23-12-5-6-13-16(10-12)27-17(22-13)7-4-11-8-14(24-2)18(26-19(20)21)15(9-11)25-3/h4-10,19H,1-3H3/b7-4+
InChIKeyIPBWCJDGRDXMFS-QPJJXVBHSA-N
MW393.41 g/mol
LogP5.09
Rot. Bonds7

About 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole

2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 9448058) has the molecular formula C19H17F2NO4S and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
PubChem CID9448058
Molecular FormulaC19H17F2NO4S
Molecular Weight393.41 g/mol
Exact Mass393.08
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)sc2c1
InChIInChI=1S/C19H17F2NO4S/c1-23-12-5-6-13-16(10-12)27-17(22-13)7-4-11-8-14(24-2)18(26-19(20)21)15(9-11)25-3/h4-10,19H,1-3H3/b7-4+
InChIKeyIPBWCJDGRDXMFS-QPJJXVBHSA-N
XLogP5.09
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole with MolForge

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Related Compounds

2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
CID 167910512
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole (CID 9448058) is 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)sc2c1.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is IPBWCJDGRDXMFS-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17F2NO4S/c1-23-12-5-6-13-16(10-12)27-17(22-13)7-4-11-8-14(24-2)18(26-19(20)21)15(9-11)25-3/h4-10,19H,1-3H3/b7-4+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 393.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 9448058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).