4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C23H24N2O6S — CID 126215248

IUPAC4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCCCCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C1=O
InChIInChI=1S/C23H24N2O6S/c1-4-5-10-31-20(26)13-24-21(27)19(32-23(24)30)12-17-11-14(2)25(15(17)3)18-8-6-16(7-9-18)22(28)29/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,28,29)/b19-12+
InChIKeyFGVBEMKSASFIND-XDHOZWIPSA-N
MW456.52 g/mol
LogP4.17
Rot. Bonds8

About 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126215248) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID126215248
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCCCCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C1=O
InChIInChI=1S/C23H24N2O6S/c1-4-5-10-31-20(26)13-24-21(27)19(32-23(24)30)12-17-11-14(2)25(15(17)3)18-8-6-16(7-9-18)22(28)29/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,28,29)/b19-12+
InChIKeyFGVBEMKSASFIND-XDHOZWIPSA-N
XLogP4.17
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126137289
butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126131558
ethyl 2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642622
butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138045
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646
2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126222866
4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 18773428
4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126142714
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126111835

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126215248) is 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C1=O.
What is the InChIKey of 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is FGVBEMKSASFIND-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-5-10-31-20(26)13-24-21(27)19(32-23(24)30)12-17-11-14(2)25(15(17)3)18-8-6-16(7-9-18)22(28)29/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,28,29)/b19-12+.
What are the key properties of 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 456.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-[3-(2-butoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126215248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).