3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C15H14N2O6S — CID 144762956

IUPAC3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc2c(c1)C(O)(C1SC(=O)N(CCC(=O)O)C1=O)C(=O)N2
InChIInChI=1S/C15H14N2O6S/c1-7-2-3-9-8(6-7)15(23,13(21)16-9)11-12(20)17(14(22)24-11)5-4-10(18)19/h2-3,6,11,23H,4-5H2,1H3,(H,16,21)(H,18,19)
InChIKeyFCSVFYRTBSEHNA-UHFFFAOYSA-N
MW350.35 g/mol
LogP0.67
Rot. Bonds4

About 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 144762956) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID144762956
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc2c(c1)C(O)(C1SC(=O)N(CCC(=O)O)C1=O)C(=O)N2
InChIInChI=1S/C15H14N2O6S/c1-7-2-3-9-8(6-7)15(23,13(21)16-9)11-12(20)17(14(22)24-11)5-4-10(18)19/h2-3,6,11,23H,4-5H2,1H3,(H,16,21)(H,18,19)
InChIKeyFCSVFYRTBSEHNA-UHFFFAOYSA-N
XLogP0.67
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 144762956) is 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc2c(c1)C(O)(C1SC(=O)N(CCC(=O)O)C1=O)C(=O)N2.
What is the InChIKey of 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is FCSVFYRTBSEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-7-2-3-9-8(6-7)15(23,13(21)16-9)11-12(20)17(14(22)24-11)5-4-10(18)19/h2-3,6,11,23H,4-5H2,1H3,(H,16,21)(H,18,19).
What are the key properties of 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 350.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 144762956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).