[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate

C21H21FN2O3S2 — CID 90606475

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate
SMILESCOc1cccc2sc(N3CC(OC(=O)CCCSc4ccc(F)cc4)C3)nc12
InChIInChI=1S/C21H21FN2O3S2/c1-26-17-4-2-5-18-20(17)23-21(29-18)24-12-15(13-24)27-19(25)6-3-11-28-16-9-7-14(22)8-10-16/h2,4-5,7-10,15H,3,6,11-13H2,1H3
InChIKeyFOXLFDIVYJCWCN-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.75
Rot. Bonds8

About [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate (PubChem CID 90606475) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate
PubChem CID90606475
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate
SMILESCOc1cccc2sc(N3CC(OC(=O)CCCSc4ccc(F)cc4)C3)nc12
InChIInChI=1S/C21H21FN2O3S2/c1-26-17-4-2-5-18-20(17)23-21(29-18)24-12-15(13-24)27-19(25)6-3-11-28-16-9-7-14(22)8-10-16/h2,4-5,7-10,15H,3,6,11-13H2,1H3
InChIKeyFOXLFDIVYJCWCN-UHFFFAOYSA-N
XLogP4.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
CID 90606386
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-ylacetate
CID 90606497
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
CID 90606383
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
CID 71800407
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate (CID 90606475) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate is COc1cccc2sc(N3CC(OC(=O)CCCSc4ccc(F)cc4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate?
The InChIKey is FOXLFDIVYJCWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-26-17-4-2-5-18-20(17)23-21(29-18)24-12-15(13-24)27-19(25)6-3-11-28-16-9-7-14(22)8-10-16/h2,4-5,7-10,15H,3,6,11-13H2,1H3.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate has a molecular weight of 432.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 90606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).