2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H26N2O5S — CID 126222866

IUPAC2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C23H26N2O5S/c1-14(2)13-30-21(26)12-24-22(27)20(31-23(24)28)11-17-10-15(3)25(16(17)4)18-6-8-19(29-5)9-7-18/h6-11,14H,12-13H2,1-5H3/b20-11-
InChIKeyNOJWGFNQIOVFNF-JAIQZWGSSA-N
MW442.54 g/mol
LogP4.34
Rot. Bonds7

About 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126222866) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126222866
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)c2C)cc1
InChIInChI=1S/C23H26N2O5S/c1-14(2)13-30-21(26)12-24-22(27)20(31-23(24)28)11-17-10-15(3)25(16(17)4)18-6-8-19(29-5)9-7-18/h6-11,14H,12-13H2,1-5H3/b20-11-
InChIKeyNOJWGFNQIOVFNF-JAIQZWGSSA-N
XLogP4.34
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642622
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126234126
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126108175
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126214405
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221384
2-methylpropyl 2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209110
methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646
2-[(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126235245
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 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 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) is 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)c2C)cc1.
What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NOJWGFNQIOVFNF-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-14(2)13-30-21(26)12-24-22(27)20(31-23(24)28)11-17-10-15(3)25(16(17)4)18-6-8-19(29-5)9-7-18/h6-11,14H,12-13H2,1-5H3/b20-11-.
What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 442.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126222866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).