3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C21H19N3O5S — CID 6490296

IUPAC3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C21H19N3O5S/c25-18(22-8-1-2-9-22)13-24-19(26)17(30-21(24)29)12-16-7-4-10-23(16)15-6-3-5-14(11-15)20(27)28/h3-7,10-12H,1-2,8-9,13H2,(H,27,28)/b17-12+
InChIKeyYPJVJIQRNWFBJE-SFQUDFHCSA-N
MW425.47 g/mol
LogP2.83
Rot. Bonds5

About 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 6490296) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID6490296
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C21H19N3O5S/c25-18(22-8-1-2-9-22)13-24-19(26)17(30-21(24)29)12-16-7-4-10-23(16)15-6-3-5-14(11-15)20(27)28/h3-7,10-12H,1-2,8-9,13H2,(H,27,28)/b17-12+
InChIKeyYPJVJIQRNWFBJE-SFQUDFHCSA-N
XLogP2.83
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 6490296) is 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is YPJVJIQRNWFBJE-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-18(22-8-1-2-9-22)13-24-19(26)17(30-21(24)29)12-16-7-4-10-23(16)15-6-3-5-14(11-15)20(27)28/h3-7,10-12H,1-2,8-9,13H2,(H,27,28)/b17-12+.
What are the key properties of 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 425.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6490296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).