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

C19H17FN2O4S — CID 90606557

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c(OC)c1
InChIInChI=1S/C19H17FN2O4S/c1-24-12-4-5-14(16(8-12)25-2)18(23)26-13-9-22(10-13)19-21-15-6-3-11(20)7-17(15)27-19/h3-8,13H,9-10H2,1-2H3
InChIKeyYDCXOXOKHFJKNN-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.50
Rot. Bonds5

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate (PubChem CID 90606557) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
PubChem CID90606557
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c(OC)c1
InChIInChI=1S/C19H17FN2O4S/c1-24-12-4-5-14(16(8-12)25-2)18(23)26-13-9-22(10-13)19-21-15-6-3-11(20)7-17(15)27-19/h3-8,13H,9-10H2,1-2H3
InChIKeyYDCXOXOKHFJKNN-UHFFFAOYSA-N
XLogP3.50
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] cyclopropanecarboxylate
CID 90606531
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 121128467
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
CID 90606596
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrothiophene-2-carboxylate
CID 90606662
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate (CID 90606557) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c(OC)c1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate?
The InChIKey is YDCXOXOKHFJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-24-12-4-5-14(16(8-12)25-2)18(23)26-13-9-22(10-13)19-21-15-6-3-11(20)7-17(15)27-19/h3-8,13H,9-10H2,1-2H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 90606557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).