[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate

C18H17N3O3S — CID 71800380

IUPAC[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OC1CN(c2nc3c(C)cccc3s2)C1
InChIInChI=1S/C18H17N3O3S/c1-11-5-3-7-14-15(11)20-18(25-14)21-9-12(10-21)24-17(22)13-6-4-8-19-16(13)23-2/h3-8,12H,9-10H2,1-2H3
InChIKeyWEJRHIZAATUCKD-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.05
Rot. Bonds4

About [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate

[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate (PubChem CID 71800380) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate
PubChem CID71800380
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OC1CN(c2nc3c(C)cccc3s2)C1
InChIInChI=1S/C18H17N3O3S/c1-11-5-3-7-14-15(11)20-18(25-14)21-9-12(10-21)24-17(22)13-6-4-8-19-16(13)23-2/h3-8,12H,9-10H2,1-2H3
InChIKeyWEJRHIZAATUCKD-UHFFFAOYSA-N
XLogP3.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate?
The IUPAC name of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate (CID 71800380) is [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate.
What is the SMILES notation for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate?
The canonical SMILES for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate is COc1ncccc1C(=O)OC1CN(c2nc3c(C)cccc3s2)C1.
What is the InChIKey of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate?
The InChIKey is WEJRHIZAATUCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-5-3-7-14-15(11)20-18(25-14)21-9-12(10-21)24-17(22)13-6-4-8-19-16(13)23-2/h3-8,12H,9-10H2,1-2H3.
What are the key properties of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate?
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 71800380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).