2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C16H12N2O6S2 — CID 3535432

IUPAC2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(=C2C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C16H12N2O6S2/c1-7(15(23)24)18-14(22)12(26-16(18)25)11-8-4-2-3-5-9(8)17(13(11)21)6-10(19)20/h2-5,7H,6H2,1H3,(H,19,20)(H,23,24)
InChIKeyLNJBLDKBMPLHDE-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.16
Rot. Bonds4

About 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3535432) has the molecular formula C16H12N2O6S2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID3535432
Molecular FormulaC16H12N2O6S2
Molecular Weight392.41 g/mol
Exact Mass392.01
IUPAC Name2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(=C2C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C16H12N2O6S2/c1-7(15(23)24)18-14(22)12(26-16(18)25)11-8-4-2-3-5-9(8)17(13(11)21)6-10(19)20/h2-5,7H,6H2,1H3,(H,19,20)(H,23,24)
InChIKeyLNJBLDKBMPLHDE-UHFFFAOYSA-N
XLogP1.16
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 3535432) is 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(C(=O)O)N1C(=O)C(=C2C(=O)N(CC(=O)O)c3ccccc32)SC1=S.
What is the InChIKey of 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is LNJBLDKBMPLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S2/c1-7(15(23)24)18-14(22)12(26-16(18)25)11-8-4-2-3-5-9(8)17(13(11)21)6-10(19)20/h2-5,7H,6H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3535432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).