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

C23H17ClN2O3S2 — CID 75039751

IUPAC2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)NC1=S
InChIInChI=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)
InChIKeyAYFACRPKIYLFQF-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.82
Rot. Bonds6

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 Name2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
PubChem CID75039751
Molecular FormulaC23H17ClN2O3S2
Molecular Weight468.99 g/mol
Exact Mass468.04
IUPAC Name2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)s2)NC1=S
InChIInChI=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)
InChIKeyAYFACRPKIYLFQF-UHFFFAOYSA-N
XLogP4.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.82
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 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).