3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C12H15N3O3S2 — CID 47214112

IUPAC3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1csc(=O)n1CCN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-8-6-20-11(18)14(8)3-4-15-9(16)12(13-10(15)17)2-5-19-7-12/h6H,2-5,7H2,1H3,(H,13,17)
InChIKeyXKEIKWQNCPWHBK-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.65
Rot. Bonds3

About 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 47214112) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID47214112
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1csc(=O)n1CCN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C12H15N3O3S2/c1-8-6-20-11(18)14(8)3-4-15-9(16)12(13-10(15)17)2-5-19-7-12/h6H,2-5,7H2,1H3,(H,13,17)
InChIKeyXKEIKWQNCPWHBK-UHFFFAOYSA-N
XLogP0.65
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 47214112) is 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1csc(=O)n1CCN1C(=O)NC2(CCSC2)C1=O.
What is the InChIKey of 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XKEIKWQNCPWHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8-6-20-11(18)14(8)3-4-15-9(16)12(13-10(15)17)2-5-19-7-12/h6H,2-5,7H2,1H3,(H,13,17).
What are the key properties of 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 313.40 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 47214112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).