(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione

C13H8N2O4S — CID 3004527

IUPAC(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)CNC1=S
InChIInChI=1S/C13H8N2O4S/c16-10-5-14-13(20)15(10)6-8-11(17)7-3-1-2-4-9(7)19-12(8)18/h1-4,6H,5H2,(H,14,20)/b8-6-
InChIKeyAGHLDPMXDVRLAZ-VURMDHGXSA-N
MW288.28 g/mol
LogP0.39
Rot. Bonds1

About (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione

(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione (PubChem CID 3004527) has the molecular formula C13H8N2O4S and a molecular weight of 288.28 g/mol. Its IUPAC name is (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione
PubChem CID3004527
Molecular FormulaC13H8N2O4S
Molecular Weight288.28 g/mol
Exact Mass288.02
IUPAC Name(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)CNC1=S
InChIInChI=1S/C13H8N2O4S/c16-10-5-14-13(20)15(10)6-8-11(17)7-3-1-2-4-9(7)19-12(8)18/h1-4,6H,5H2,(H,14,20)/b8-6-
InChIKeyAGHLDPMXDVRLAZ-VURMDHGXSA-N
XLogP0.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione (CID 3004527) is (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)CNC1=S.
What is the InChIKey of (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione?
The InChIKey is AGHLDPMXDVRLAZ-VURMDHGXSA-N. The full InChI is InChI=1S/C13H8N2O4S/c16-10-5-14-13(20)15(10)6-8-11(17)7-3-1-2-4-9(7)19-12(8)18/h1-4,6H,5H2,(H,14,20)/b8-6-.
What are the key properties of (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione?
(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione has a molecular weight of 288.28 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione is sourced from PubChem (CID 3004527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).