5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C13H14N2O3S — CID 2904109

IUPAC5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2NC(=S)N(C)C2=O)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-3-18-11-7-8(4-5-10(11)16)6-9-12(17)15(2)13(19)14-9/h4-7,16H,3H2,1-2H3,(H,14,19)
InChIKeyORRLNCIXMPMIFE-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.48
Rot. Bonds3

About 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2904109) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2904109
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2NC(=S)N(C)C2=O)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-3-18-11-7-8(4-5-10(11)16)6-9-12(17)15(2)13(19)14-9/h4-7,16H,3H2,1-2H3,(H,14,19)
InChIKeyORRLNCIXMPMIFE-UHFFFAOYSA-N
XLogP1.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 76711019
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5415665
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6520407
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287969
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020215
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5396079
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202175
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2217471

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 2904109) is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(C=C2NC(=S)N(C)C2=O)ccc1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ORRLNCIXMPMIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-11-7-8(4-5-10(11)16)6-9-12(17)15(2)13(19)14-9/h4-7,16H,3H2,1-2H3,(H,14,19).
What are the key properties of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2904109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).