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

C14H14N2O5S — CID 2164815

IUPAC5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCO
InChIInChI=1S/C14H14N2O5S/c1-20-11-7-8(2-3-10(11)21-5-4-17)6-9-12(18)15-14(22)16-13(9)19/h2-3,6-7,17H,4-5H2,1H3,(H2,15,16,18,19,22)
InChIKeyXGRYJZDLJLNFAC-UHFFFAOYSA-N
MW322.34 g/mol
LogP-0.02
Rot. Bonds5

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

5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2164815) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2164815
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCO
InChIInChI=1S/C14H14N2O5S/c1-20-11-7-8(2-3-10(11)21-5-4-17)6-9-12(18)15-14(22)16-13(9)19/h2-3,6-7,17H,4-5H2,1H3,(H2,15,16,18,19,22)
InChIKeyXGRYJZDLJLNFAC-UHFFFAOYSA-N
XLogP-0.02
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2164815) is 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCO.
What is the InChIKey of 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XGRYJZDLJLNFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-20-11-7-8(2-3-10(11)21-5-4-17)6-9-12(18)15-14(22)16-13(9)19/h2-3,6-7,17H,4-5H2,1H3,(H2,15,16,18,19,22).
What are the key properties of 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 322.34 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2164815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).