4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H22N4O4S — CID 2389205

IUPAC4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIInChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)/b17-12-
InChIKeyPGMDZTMNDOBGFY-ATVHPVEESA-N
MW450.52 g/mol
LogP2.85
Rot. Bonds5

About 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2389205) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2389205
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIInChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)/b17-12-
InChIKeyPGMDZTMNDOBGFY-ATVHPVEESA-N
XLogP2.85
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2389205) is 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O.
What is the InChIKey of 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PGMDZTMNDOBGFY-ATVHPVEESA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)/b17-12-.
What are the key properties of 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 450.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2389205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).