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

C17H13F2NO2S — CID 7966883

IUPAC2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3s2)c1OC(F)F
InChIInChI=1S/C17H13F2NO2S/c1-21-13-7-4-5-11(16(13)22-17(18)19)9-10-15-20-12-6-2-3-8-14(12)23-15/h2-10,17H,1H3/b10-9+
InChIKeyMSNFFLRJHYYLRC-MDZDMXLPSA-N
MW333.36 g/mol
LogP5.08
Rot. Bonds5

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

2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole (PubChem CID 7966883) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
PubChem CID7966883
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3s2)c1OC(F)F
InChIInChI=1S/C17H13F2NO2S/c1-21-13-7-4-5-11(16(13)22-17(18)19)9-10-15-20-12-6-2-3-8-14(12)23-15/h2-10,17H,1H3/b10-9+
InChIKeyMSNFFLRJHYYLRC-MDZDMXLPSA-N
XLogP5.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
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-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 6224077
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 7966865

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole (CID 7966883) is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole is COc1cccc(/C=C/c2nc3ccccc3s2)c1OC(F)F.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is MSNFFLRJHYYLRC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c1-21-13-7-4-5-11(16(13)22-17(18)19)9-10-15-20-12-6-2-3-8-14(12)23-15/h2-10,17H,1H3/b10-9+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 333.36 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 7966883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).