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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3150764
(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060275
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982
methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4250408
N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3704438
N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 98146588
2-[5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 3800972
2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5155956
ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5115517
(2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 99666790

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).