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

C20H16N2O4S — CID 22439760

IUPAC4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid
SMILESCN1C(=O)SC(=O)C1c1cccc2c1ccn2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N2O4S/c1-21-17(19(25)27-20(21)26)15-3-2-4-16-14(15)9-10-22(16)11-12-5-7-13(8-6-12)18(23)24/h2-10,17H,11H2,1H3,(H,23,24)
InChIKeyJOFNCLNGFZJAIS-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.75
Rot. Bonds4

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

4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 22439760) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid
PubChem CID22439760
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid
SMILESCN1C(=O)SC(=O)C1c1cccc2c1ccn2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N2O4S/c1-21-17(19(25)27-20(21)26)15-3-2-4-16-14(15)9-10-22(16)11-12-5-7-13(8-6-12)18(23)24/h2-10,17H,11H2,1H3,(H,23,24)
InChIKeyJOFNCLNGFZJAIS-UHFFFAOYSA-N
XLogP3.75
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.75
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 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid (CID 22439760) is 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid is CN1C(=O)SC(=O)C1c1cccc2c1ccn2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is JOFNCLNGFZJAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-21-17(19(25)27-20(21)26)15-3-2-4-16-14(15)9-10-22(16)11-12-5-7-13(8-6-12)18(23)24/h2-10,17H,11H2,1H3,(H,23,24).
What are the key properties of 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid?
4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 380.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 22439760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).