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

C16H16N4O2S — CID 71796087

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
SMILESCCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C16H16N4O2S/c1-2-20-13(7-8-17-20)15(21)22-11-9-19(10-11)16-18-12-5-3-4-6-14(12)23-16/h3-8,11H,2,9-10H2,1H3
InChIKeyMOWPHVFUVQHYJX-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.56
Rot. Bonds4

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

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate (PubChem CID 71796087) 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] 2-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
PubChem CID71796087
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
SMILESCCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C16H16N4O2S/c1-2-20-13(7-8-17-20)15(21)22-11-9-19(10-11)16-18-12-5-3-4-6-14(12)23-16/h3-8,11H,2,9-10H2,1H3
InChIKeyMOWPHVFUVQHYJX-UHFFFAOYSA-N
XLogP2.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate (CID 71796087) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate is CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate?
The InChIKey is MOWPHVFUVQHYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-20-13(7-8-17-20)15(21)22-11-9-19(10-11)16-18-12-5-3-4-6-14(12)23-16/h3-8,11H,2,9-10H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.56, 4 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] 2-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 71796087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).