1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C20H16BrN3O3S — CID 59144562

IUPAC1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3nc4ccccc4s3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H16BrN3O3S/c21-12-5-6-15-13(11-12)17(25)23-20(27-15)7-9-24(10-8-20)19(26)18-22-14-3-1-2-4-16(14)28-18/h1-6,11H,7-10H2,(H,23,25)
InChIKeyJHPXFXFXMZECEU-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.81
Rot. Bonds1

About 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144562) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144562
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3nc4ccccc4s3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H16BrN3O3S/c21-12-5-6-15-13(11-12)17(25)23-20(27-15)7-9-24(10-8-20)19(26)18-22-14-3-1-2-4-16(14)28-18/h1-6,11H,7-10H2,(H,23,25)
InChIKeyJHPXFXFXMZECEU-UHFFFAOYSA-N
XLogP3.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144562) is 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3nc4ccccc4s3)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is JHPXFXFXMZECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c21-12-5-6-15-13(11-12)17(25)23-20(27-15)7-9-24(10-8-20)19(26)18-22-14-3-1-2-4-16(14)28-18/h1-6,11H,7-10H2,(H,23,25).
What are the key properties of 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 458.34 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).