5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C14H10N2O4S — CID 4746431

IUPAC5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2occ(C=C3NC(=S)NC3=O)c(=O)c2c1
InChIInChI=1S/C14H10N2O4S/c1-19-8-2-3-11-9(5-8)12(17)7(6-20-11)4-10-13(18)16-14(21)15-10/h2-6H,1H3,(H2,15,16,18,21)
InChIKeyAEPQHDASDOBSAW-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.15
Rot. Bonds2

About 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4746431) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID4746431
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2occ(C=C3NC(=S)NC3=O)c(=O)c2c1
InChIInChI=1S/C14H10N2O4S/c1-19-8-2-3-11-9(5-8)12(17)7(6-20-11)4-10-13(18)16-14(21)15-10/h2-6H,1H3,(H2,15,16,18,21)
InChIKeyAEPQHDASDOBSAW-UHFFFAOYSA-N
XLogP1.15
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 4746431) is 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc2occ(C=C3NC(=S)NC3=O)c(=O)c2c1.
What is the InChIKey of 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AEPQHDASDOBSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-19-8-2-3-11-9(5-8)12(17)7(6-20-11)4-10-13(18)16-14(21)15-10/h2-6H,1H3,(H2,15,16,18,21).
What are the key properties of 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 302.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4746431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).