2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C20H20N4O2S — CID 4918667

IUPAC2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S
InChIInChI=1S/C20H20N4O2S/c1-2-12-23-19(26)17(13-18(25)22-15-8-4-3-5-9-15)24(20(23)27)14-16-10-6-7-11-21-16/h2-11,17H,1,12-14H2,(H,22,25)
InChIKeyJBGHBMJIDWDFKQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.59
Rot. Bonds7

About 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 4918667) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID4918667
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S
InChIInChI=1S/C20H20N4O2S/c1-2-12-23-19(26)17(13-18(25)22-15-8-4-3-5-9-15)24(20(23)27)14-16-10-6-7-11-21-16/h2-11,17H,1,12-14H2,(H,22,25)
InChIKeyJBGHBMJIDWDFKQ-UHFFFAOYSA-N
XLogP2.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 4918667) is 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S.
What is the InChIKey of 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is JBGHBMJIDWDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-12-23-19(26)17(13-18(25)22-15-8-4-3-5-9-15)24(20(23)27)14-16-10-6-7-11-21-16/h2-11,17H,1,12-14H2,(H,22,25).
What are the key properties of 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 380.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-prop-2-enyl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 4918667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).