3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

C15H11NO3S4 — CID 508104

IUPAC3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=Cc2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C15H11NO3S4/c17-13(18)5-6-16-14(19)12(23-15(16)20)8-9-3-4-11(22-9)10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyHERNJLYVVFINQH-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.15
Rot. Bonds5

About 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 508104) has the molecular formula C15H11NO3S4 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID508104
Molecular FormulaC15H11NO3S4
Molecular Weight381.53 g/mol
Exact Mass380.96
IUPAC Name3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=Cc2ccc(-c3cccs3)s2)SC1=S
InChIInChI=1S/C15H11NO3S4/c17-13(18)5-6-16-14(19)12(23-15(16)20)8-9-3-4-11(22-9)10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyHERNJLYVVFINQH-UHFFFAOYSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 508104) is 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=Cc2ccc(-c3cccs3)s2)SC1=S.
What is the InChIKey of 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is HERNJLYVVFINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S4/c17-13(18)5-6-16-14(19)12(23-15(16)20)8-9-3-4-11(22-9)10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,17,18).
What are the key properties of 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?
3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 381.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 508104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).