3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C16H14N2O4S — CID 6037157

IUPAC3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCn1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C16H14N2O4S/c1-17-9-10(11-4-2-3-5-12(11)17)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b13-8-
InChIKeyIGYSDQQBCVCAGD-JYRVWZFOSA-N
MW330.37 g/mol
LogP2.69
Rot. Bonds4

About 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6037157) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6037157
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCn1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C16H14N2O4S/c1-17-9-10(11-4-2-3-5-12(11)17)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b13-8-
InChIKeyIGYSDQQBCVCAGD-JYRVWZFOSA-N
XLogP2.69
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 6037157) is 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is Cn1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is IGYSDQQBCVCAGD-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-17-9-10(11-4-2-3-5-12(11)17)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b13-8-.
What are the key properties of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6037157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).