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

C15H14N2O4S — CID 18973457

IUPAC3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid
SMILESCN1C(=O)SC(=O)C1c1cccc2c1ccn2CCC(=O)O
InChIInChI=1S/C15H14N2O4S/c1-16-13(14(20)22-15(16)21)10-3-2-4-11-9(10)5-7-17(11)8-6-12(18)19/h2-5,7,13H,6,8H2,1H3,(H,18,19)
InChIKeyZQPRLBXSWCPJBK-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.48
Rot. Bonds4

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

3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid (PubChem CID 18973457) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid
PubChem CID18973457
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid
SMILESCN1C(=O)SC(=O)C1c1cccc2c1ccn2CCC(=O)O
InChIInChI=1S/C15H14N2O4S/c1-16-13(14(20)22-15(16)21)10-3-2-4-11-9(10)5-7-17(11)8-6-12(18)19/h2-5,7,13H,6,8H2,1H3,(H,18,19)
InChIKeyZQPRLBXSWCPJBK-UHFFFAOYSA-N
XLogP2.48
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid (CID 18973457) is 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid is CN1C(=O)SC(=O)C1c1cccc2c1ccn2CCC(=O)O.
What is the InChIKey of 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid?
The InChIKey is ZQPRLBXSWCPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-16-13(14(20)22-15(16)21)10-3-2-4-11-9(10)5-7-17(11)8-6-12(18)19/h2-5,7,13H,6,8H2,1H3,(H,18,19).
What are the key properties of 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid?
3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]propanoic acid is sourced from PubChem (CID 18973457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).