9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione

C17H17N3O3S — CID 167946855

IUPAC9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCN(C(=O)c3cccc4scnc34)CC2)CC(=O)N1
InChIInChI=1S/C17H17N3O3S/c21-13-8-17(9-14(22)19-13)4-6-20(7-5-17)16(23)11-2-1-3-12-15(11)18-10-24-12/h1-3,10H,4-9H2,(H,19,21,22)
InChIKeyXDVGKYGRJGYUSR-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.96
Rot. Bonds1

About 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione

9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione (PubChem CID 167946855) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione
PubChem CID167946855
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCN(C(=O)c3cccc4scnc34)CC2)CC(=O)N1
InChIInChI=1S/C17H17N3O3S/c21-13-8-17(9-14(22)19-13)4-6-20(7-5-17)16(23)11-2-1-3-12-15(11)18-10-24-12/h1-3,10H,4-9H2,(H,19,21,22)
InChIKeyXDVGKYGRJGYUSR-UHFFFAOYSA-N
XLogP1.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione (CID 167946855) is 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione is O=C1CC2(CCN(C(=O)c3cccc4scnc34)CC2)CC(=O)N1.
What is the InChIKey of 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione?
The InChIKey is XDVGKYGRJGYUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-13-8-17(9-14(22)19-13)4-6-20(7-5-17)16(23)11-2-1-3-12-15(11)18-10-24-12/h1-3,10H,4-9H2,(H,19,21,22).
What are the key properties of 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione?
9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione has a molecular weight of 343.41 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 167946855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).