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

C24H26N2O6S — CID 126114083

IUPACmethyl 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
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)c1C
InChIInChI=1S/C24H26N2O6S/c1-13(2)32-21(27)12-25-22(28)20(33-24(25)30)11-17-10-14(3)26(16(17)5)19-9-7-8-18(15(19)4)23(29)31-6/h7-11,13H,12H2,1-6H3/b20-11+
InChIKeyQHKCOGCOVMUWBY-RGVLZGJSSA-N
MW470.55 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 126114083) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126114083
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)c1C
InChIInChI=1S/C24H26N2O6S/c1-13(2)32-21(27)12-25-22(28)20(33-24(25)30)11-17-10-14(3)26(16(17)5)19-9-7-8-18(15(19)4)23(29)31-6/h7-11,13H,12H2,1-6H3/b20-11+
InChIKeyQHKCOGCOVMUWBY-RGVLZGJSSA-N
XLogP4.18
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

methyl 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3295408
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
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
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
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
methyl 3-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
CID 126115437
methyl 2-[2,5-dimethyl-3-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124665789
methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4267050
methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126247381
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
ethyl 2-[(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641894
methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)c1C.
What is the InChIKey of 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?
The InChIKey is QHKCOGCOVMUWBY-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-13(2)32-21(27)12-25-22(28)20(33-24(25)30)11-17-10-14(3)26(16(17)5)19-9-7-8-18(15(19)4)23(29)31-6/h7-11,13H,12H2,1-6H3/b20-11+.
What are the key properties of 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?
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 has a molecular weight of 470.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126114083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).