1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C19H16N2O2S — CID 44580502

IUPAC1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4ccccc4s3)CC2)c2ccccc21
InChIInChI=1S/C19H16N2O2S/c22-17-13-5-1-2-6-14(13)19(23-17)9-11-21(12-10-19)18-20-15-7-3-4-8-16(15)24-18/h1-8H,9-12H2
InChIKeyNCUNIFKXVMUICV-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.96
Rot. Bonds1

About 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 44580502) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID44580502
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4ccccc4s3)CC2)c2ccccc21
InChIInChI=1S/C19H16N2O2S/c22-17-13-5-1-2-6-14(13)19(23-17)9-11-21(12-10-19)18-20-15-7-3-4-8-16(15)24-18/h1-8H,9-12H2
InChIKeyNCUNIFKXVMUICV-UHFFFAOYSA-N
XLogP3.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 44580502) is 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(c3nc4ccccc4s3)CC2)c2ccccc21.
What is the InChIKey of 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is NCUNIFKXVMUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c22-17-13-5-1-2-6-14(13)19(23-17)9-11-21(12-10-19)18-20-15-7-3-4-8-16(15)24-18/h1-8H,9-12H2.
What are the key properties of 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 336.42 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 44580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).