7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H16N4O4S — CID 78996412

IUPAC7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCN3CCSC3=O)C2)N1
InChIInChI=1S/C12H16N4O4S/c17-8(1-3-15-5-6-21-11(15)20)16-4-2-12(7-16)9(18)13-10(19)14-12/h1-7H2,(H2,13,14,18,19)
InChIKeyVKAOENAIEDKUEA-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.64
Rot. Bonds3

About 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996412) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996412
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCN3CCSC3=O)C2)N1
InChIInChI=1S/C12H16N4O4S/c17-8(1-3-15-5-6-21-11(15)20)16-4-2-12(7-16)9(18)13-10(19)14-12/h1-7H2,(H2,13,14,18,19)
InChIKeyVKAOENAIEDKUEA-UHFFFAOYSA-N
XLogP-0.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996412) is 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CCN3CCSC3=O)C2)N1.
What is the InChIKey of 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is VKAOENAIEDKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c17-8(1-3-15-5-6-21-11(15)20)16-4-2-12(7-16)9(18)13-10(19)14-12/h1-7H2,(H2,13,14,18,19).
What are the key properties of 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 312.35 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).