(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

C13H14N2O4S — CID 743742

IUPAC(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1OC
InChIInChI=1S/C13H14N2O4S/c1-17-9-5-7(6-10(18-2)11(9)19-3)4-8-12(16)15-13(20)14-8/h4-6H,1-3H3,(H2,14,15,16,20)/b8-4+
InChIKeyYQOWIEYZKNQKNQ-XBXARRHUSA-N
MW294.33 g/mol
LogP1.06
Rot. Bonds4

About (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (PubChem CID 743742) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
PubChem CID743742
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1OC
InChIInChI=1S/C13H14N2O4S/c1-17-9-5-7(6-10(18-2)11(9)19-3)4-8-12(16)15-13(20)14-8/h4-6H,1-3H3,(H2,14,15,16,20)/b8-4+
InChIKeyYQOWIEYZKNQKNQ-XBXARRHUSA-N
XLogP1.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.06
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 (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (CID 743742) is (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is COc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The InChIKey is YQOWIEYZKNQKNQ-XBXARRHUSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-17-9-5-7(6-10(18-2)11(9)19-3)4-8-12(16)15-13(20)14-8/h4-6H,1-3H3,(H2,14,15,16,20)/b8-4+.
What are the key properties of (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one has a molecular weight of 294.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 743742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).