3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C13H14N2O4S — CID 655814

IUPAC3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1
InChIInChI=1S/C13H14N2O4S/c16-10-9(8-15-12-14-6-7-20-12)11(17)19-13(18-10)4-2-1-3-5-13/h6-8H,1-5H2,(H,14,15)
InChIKeyOZYPBVQLGOTTQO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.20
Rot. Bonds2

About 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 655814) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID655814
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1
InChIInChI=1S/C13H14N2O4S/c16-10-9(8-15-12-14-6-7-20-12)11(17)19-13(18-10)4-2-1-3-5-13/h6-8H,1-5H2,(H,14,15)
InChIKeyOZYPBVQLGOTTQO-UHFFFAOYSA-N
XLogP2.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-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

Related Compounds

3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 30850470
3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 950941
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
1-hydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 110906941
1-(aminomethyl)-N-(1,3-thiazol-2-yl)cycloheptane-1-carboxamide
CID 115443706
1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309764
2-[(2-methyloxolan-2-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 57235656
N-[[1-(aminomethyl)cyclohexyl]methyl]-1,3-thiazol-2-amine
CID 103970472
3,3-dicyclopropyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 47299476
(3R)-2,2-dimethyl-5-oxo-N-(1,3-thiazol-2-yl)oxolane-3-carboxamide
CID 97425366
2-[1-(1,3-thiazol-2-ylamino)cyclobutyl]acetic acid
CID 79846026
N-(1,3-thiazol-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 47193208

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 655814) is 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1.
What is the InChIKey of 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is OZYPBVQLGOTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-10-9(8-15-12-14-6-7-20-12)11(17)19-13(18-10)4-2-1-3-5-13/h6-8H,1-5H2,(H,14,15).
What are the key properties of 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 294.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-thiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 655814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).