2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole

C21H16FNO2S — CID 7919383

IUPAC2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESCOc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1F
InChIInChI=1S/C21H16FNO2S/c1-24-19-11-6-14(12-17(19)22)13-25-16-9-7-15(8-10-16)21-23-18-4-2-3-5-20(18)26-21/h2-12H,13H2,1H3
InChIKeyIWOZQWWFFWPJIE-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.69
Rot. Bonds5

About 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole

2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole (PubChem CID 7919383) has the molecular formula C21H16FNO2S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
PubChem CID7919383
Molecular FormulaC21H16FNO2S
Molecular Weight365.43 g/mol
Exact Mass365.09
IUPAC Name2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESCOc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1F
InChIInChI=1S/C21H16FNO2S/c1-24-19-11-6-14(12-17(19)22)13-25-16-9-7-15(8-10-16)21-23-18-4-2-3-5-20(18)26-21/h2-12H,13H2,1H3
InChIKeyIWOZQWWFFWPJIE-UHFFFAOYSA-N
XLogP5.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole (CID 7919383) is 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole is COc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is IWOZQWWFFWPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2S/c1-24-19-11-6-14(12-17(19)22)13-25-16-9-7-15(8-10-16)21-23-18-4-2-3-5-20(18)26-21/h2-12H,13H2,1H3.
What are the key properties of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole?
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 365.43 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 7919383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).