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

C17H13BrN2O3S2 — CID 75038259

IUPAC2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(Br)s2)NC1=S
InChIInChI=1S/C17H13BrN2O3S2/c18-14-7-6-11(25-14)9-12-15(21)20(17(24)19-12)13(16(22)23)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,19,24)(H,22,23)
InChIKeySPEKZMZIRGFFTH-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.26
Rot. Bonds5

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

2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 75038259) has the molecular formula C17H13BrN2O3S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
PubChem CID75038259
Molecular FormulaC17H13BrN2O3S2
Molecular Weight437.34 g/mol
Exact Mass435.96
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(Br)s2)NC1=S
InChIInChI=1S/C17H13BrN2O3S2/c18-14-7-6-11(25-14)9-12-15(21)20(17(24)19-12)13(16(22)23)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,19,24)(H,22,23)
InChIKeySPEKZMZIRGFFTH-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.26
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-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid (CID 75038259) is 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(Br)s2)NC1=S.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is SPEKZMZIRGFFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S2/c18-14-7-6-11(25-14)9-12-15(21)20(17(24)19-12)13(16(22)23)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,19,24)(H,22,23).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid?
2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 437.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 75038259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).