2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole

C17H13F2NO2S — CID 6145747

IUPAC2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO2S/c1-21-14-10-11(6-8-13(14)22-17(18)19)7-9-16-20-12-4-2-3-5-15(12)23-16/h2-10,17H,1H3/b9-7+
InChIKeyNEFUBLQGQKQJGY-VQHVLOKHSA-N
MW333.36 g/mol
LogP5.08
Rot. Bonds5

About 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole (PubChem CID 6145747) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
PubChem CID6145747
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO2S/c1-21-14-10-11(6-8-13(14)22-17(18)19)7-9-16-20-12-4-2-3-5-15(12)23-16/h2-10,17H,1H3/b9-7+
InChIKeyNEFUBLQGQKQJGY-VQHVLOKHSA-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-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
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
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
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
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole (CID 6145747) is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole is COc1cc(/C=C/c2nc3ccccc3s2)ccc1OC(F)F.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is NEFUBLQGQKQJGY-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c1-21-14-10-11(6-8-13(14)22-17(18)19)7-9-16-20-12-4-2-3-5-15(12)23-16/h2-10,17H,1H3/b9-7+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-(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-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6145747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).