propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H26N2O4S — CID 126111835

IUPACpropan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C23H26N2O4S/c1-6-17-7-9-19(10-8-17)25-15(4)11-18(16(25)5)12-20-22(27)24(23(28)30-20)13-21(26)29-14(2)3/h7-12,14H,6,13H2,1-5H3/b20-12+
InChIKeyKRNKEKJPYMOFER-UDWIEESQSA-N
MW426.54 g/mol
LogP4.64
Rot. Bonds6

About propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126111835) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126111835
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namepropan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C23H26N2O4S/c1-6-17-7-9-19(10-8-17)25-15(4)11-18(16(25)5)12-20-22(27)24(23(28)30-20)13-21(26)29-14(2)3/h7-12,14H,6,13H2,1-5H3/b20-12+
InChIKeyKRNKEKJPYMOFER-UDWIEESQSA-N
XLogP4.64
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646
ethyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126114809
methyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126110337
ethyl 2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642622
propan-2-yl 2-[(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642174
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4986106
methyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126114083
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
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-[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
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 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) is propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)cc1.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KRNKEKJPYMOFER-UDWIEESQSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-6-17-7-9-19(10-8-17)25-15(4)11-18(16(25)5)12-20-22(27)24(23(28)30-20)13-21(26)29-14(2)3/h7-12,14H,6,13H2,1-5H3/b20-12+.
What are the key properties of propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 426.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126111835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).