2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid

C23H17ClN2O3S2 — CID 75039751

About 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid

2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 75039751) has the molecular formula C23H17ClN2O3S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
• PubChem CID: 75039751
• Molecular Formula: C23H17ClN2O3S2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.04
• IUPAC Name: 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
• SMILES: O=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)NC1=S
• InChI: InChI=1S/C23H17ClN2O3S2/c24-16-8-6-15(7-9-16)20-11-10-17(31-20)13-18-21(27)26(23(30)25-18)19(22(28)29)12-14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,25,30)(H,28,29)
• InChIKey: AYFACRPKIYLFQF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid (CID 75039751) is 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)NC1=S.

What is the InChIKey of 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?

The InChIKey is AYFACRPKIYLFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S2/c24-16-8-6-15(7-9-16)20-11-10-17(31-20)13-18-21(27)26(23(30)25-18)19(22(28)29)12-14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,25,30)(H,28,29).

What are the key properties of 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?

2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 468.99 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 75039751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).