[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate

C20H19FN2O3S — CID 71796026

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1
InChIInChI=1S/C20H19FN2O3S/c1-25-15-6-2-13(3-7-15)4-9-19(24)26-16-11-23(12-16)20-22-17-8-5-14(21)10-18(17)27-20/h2-3,5-8,10,16H,4,9,11-12H2,1H3
InChIKeyBSWKHCKDEPCLOQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.81
Rot. Bonds6

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 71796026) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID71796026
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1
InChIInChI=1S/C20H19FN2O3S/c1-25-15-6-2-13(3-7-15)4-9-19(24)26-16-11-23(12-16)20-22-17-8-5-14(21)10-18(17)27-20/h2-3,5-8,10,16H,4,9,11-12H2,1H3
InChIKeyBSWKHCKDEPCLOQ-UHFFFAOYSA-N
XLogP3.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate (CID 71796026) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is BSWKHCKDEPCLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-25-15-6-2-13(3-7-15)4-9-19(24)26-16-11-23(12-16)20-22-17-8-5-14(21)10-18(17)27-20/h2-3,5-8,10,16H,4,9,11-12H2,1H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 386.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 71796026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).