5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H10N2O4S — CID 5285855

IUPAC5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O
InChIInChI=1S/C12H10N2O4S/c1-18-9-5-6(2-3-8(9)15)4-7-10(16)13-12(19)14-11(7)17/h2-5,15H,1H3,(H2,13,14,16,17,19)
InChIKeyNJSVXZLVNLOVCG-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.32
Rot. Bonds2

About 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5285855) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5285855
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O
InChIInChI=1S/C12H10N2O4S/c1-18-9-5-6(2-3-8(9)15)4-7-10(16)13-12(19)14-11(7)17/h2-5,15H,1H3,(H2,13,14,16,17,19)
InChIKeyNJSVXZLVNLOVCG-UHFFFAOYSA-N
XLogP0.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-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 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5285855) is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O.
What is the InChIKey of 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NJSVXZLVNLOVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-18-9-5-6(2-3-8(9)15)4-7-10(16)13-12(19)14-11(7)17/h2-5,15H,1H3,(H2,13,14,16,17,19).
What are the key properties of 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5285855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).