4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C16H16N4O2S — CID 101179930

IUPAC4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCN1C(=O)/C(=C/c2c(C)[nH]n(-c3ccccc3)c2=O)NC1=S
InChIInChI=1S/C16H16N4O2S/c1-3-19-15(22)13(17-16(19)23)9-12-10(2)18-20(14(12)21)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3,(H,17,23)/b13-9-
InChIKeyFLMYRBNZEKBBRI-LCYFTJDESA-N
MW328.40 g/mol
LogP1.55
Rot. Bonds3

About 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 101179930) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID101179930
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCN1C(=O)/C(=C/c2c(C)[nH]n(-c3ccccc3)c2=O)NC1=S
InChIInChI=1S/C16H16N4O2S/c1-3-19-15(22)13(17-16(19)23)9-12-10(2)18-20(14(12)21)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3,(H,17,23)/b13-9-
InChIKeyFLMYRBNZEKBBRI-LCYFTJDESA-N
XLogP1.55
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 101179930) is 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCN1C(=O)/C(=C/c2c(C)[nH]n(-c3ccccc3)c2=O)NC1=S.
What is the InChIKey of 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FLMYRBNZEKBBRI-LCYFTJDESA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-19-15(22)13(17-16(19)23)9-12-10(2)18-20(14(12)21)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3,(H,17,23)/b13-9-.
What are the key properties of 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 328.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 101179930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).