6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one

C21H22FNO4S — CID 14985922

IUPAC6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)sc(=O)n4C)c2)CCOCC1
InChIInChI=1S/C21H22FNO4S/c1-23-18-4-3-14(9-19(18)28-20(23)24)13-27-17-11-15(10-16(22)12-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyDJTUUESGOZCESW-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.97
Rot. Bonds5

About 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one

6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 14985922) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID14985922
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)sc(=O)n4C)c2)CCOCC1
InChIInChI=1S/C21H22FNO4S/c1-23-18-4-3-14(9-19(18)28-20(23)24)13-27-17-11-15(10-16(22)12-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyDJTUUESGOZCESW-UHFFFAOYSA-N
XLogP3.97
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one (CID 14985922) is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one is COC1(c2cc(F)cc(OCc3ccc4c(c3)sc(=O)n4C)c2)CCOCC1.
What is the InChIKey of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is DJTUUESGOZCESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-23-18-4-3-14(9-19(18)28-20(23)24)13-27-17-11-15(10-16(22)12-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 403.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 14985922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).