[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate

C16H16N4O2S — CID 90606956

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)nn1C
InChIInChI=1S/C16H16N4O2S/c1-10-7-13(18-19(10)2)15(21)22-11-8-20(9-11)16-17-12-5-3-4-6-14(12)23-16/h3-7,11H,8-9H2,1-2H3
InChIKeySKQFWECFANPVOU-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.38
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate (PubChem CID 90606956) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
PubChem CID90606956
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)nn1C
InChIInChI=1S/C16H16N4O2S/c1-10-7-13(18-19(10)2)15(21)22-11-8-20(9-11)16-17-12-5-3-4-6-14(12)23-16/h3-7,11H,8-9H2,1-2H3
InChIKeySKQFWECFANPVOU-UHFFFAOYSA-N
XLogP2.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
CID 90606837
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 71800395

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate (CID 90606956) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate is Cc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)nn1C.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is SKQFWECFANPVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-7-13(18-19(10)2)15(21)22-11-8-20(9-11)16-17-12-5-3-4-6-14(12)23-16/h3-7,11H,8-9H2,1-2H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 90606956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).