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

C19H15N3O2S — CID 71796068

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15N3O2S/c23-18(14-9-20-15-6-2-1-5-13(14)15)24-12-10-22(11-12)19-21-16-7-3-4-8-17(16)25-19/h1-9,12,20H,10-11H2
InChIKeyPQLGQQUVHZZKQF-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.82
Rot. Bonds3

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

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate (PubChem CID 71796068) has the molecular formula C19H15N3O2S and a molecular weight of 349.41 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate
PubChem CID71796068
Molecular FormulaC19H15N3O2S
Molecular Weight349.41 g/mol
Exact Mass349.09
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15N3O2S/c23-18(14-9-20-15-6-2-1-5-13(14)15)24-12-10-22(11-12)19-21-16-7-3-4-8-17(16)25-19/h1-9,12,20H,10-11H2
InChIKeyPQLGQQUVHZZKQF-UHFFFAOYSA-N
XLogP3.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate (CID 71796068) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate is O=C(OC1CN(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate?
The InChIKey is PQLGQQUVHZZKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c23-18(14-9-20-15-6-2-1-5-13(14)15)24-12-10-22(11-12)19-21-16-7-3-4-8-17(16)25-19/h1-9,12,20H,10-11H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 71796068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).