2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole

C18H15F2NO3S — CID 9448048

IUPAC2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cccc(OC)c3OC(F)F)sc2c1
InChIInChI=1S/C18H15F2NO3S/c1-22-12-7-8-13-15(10-12)25-16(21-13)9-6-11-4-3-5-14(23-2)17(11)24-18(19)20/h3-10,18H,1-2H3/b9-6+
InChIKeyRSIZGVMRSNZKIC-RMKNXTFCSA-N
MW363.39 g/mol
LogP5.09
Rot. Bonds6

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

2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 9448048) has the molecular formula C18H15F2NO3S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
PubChem CID9448048
Molecular FormulaC18H15F2NO3S
Molecular Weight363.39 g/mol
Exact Mass363.07
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cccc(OC)c3OC(F)F)sc2c1
InChIInChI=1S/C18H15F2NO3S/c1-22-12-7-8-13-15(10-12)25-16(21-13)9-6-11-4-3-5-14(23-2)17(11)24-18(19)20/h3-10,18H,1-2H3/b9-6+
InChIKeyRSIZGVMRSNZKIC-RMKNXTFCSA-N
XLogP5.09
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
GW-610
CID 6712941
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(2-Methoxyphenyl)benzothiazole
CID 95764
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
Benzothiazole, 6-methoxy-2,5-dimethyl-
CID 114285
4-(1,3-Benzothiazol-2-yl)-2-ethoxyphenol
CID 233994
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole (CID 9448048) is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(/C=C/c3cccc(OC)c3OC(F)F)sc2c1.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is RSIZGVMRSNZKIC-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15F2NO3S/c1-22-12-7-8-13-15(10-12)25-16(21-13)9-6-11-4-3-5-14(23-2)17(11)24-18(19)20/h3-10,18H,1-2H3/b9-6+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole?
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 363.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 9448048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).