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

C12H12N2O3S2 — CID 6145722

IUPAC2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIInChI=1S/C12H12N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-4-3-5-13(8)2/h3-7H,1-2H3,(H,16,17)/b9-6-
InChIKeyFKAZWCQRSJHSCC-TWGQIWQCSA-N
MW296.37 g/mol
LogP1.70
Rot. Bonds3

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

2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6145722) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6145722
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIInChI=1S/C12H12N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-4-3-5-13(8)2/h3-7H,1-2H3,(H,16,17)/b9-6-
InChIKeyFKAZWCQRSJHSCC-TWGQIWQCSA-N
XLogP1.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6145722) is 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is FKAZWCQRSJHSCC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-4-3-5-13(8)2/h3-7H,1-2H3,(H,16,17)/b9-6-.
What are the key properties of 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6145722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).