methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H22FN3O5S — CID 4267050

IUPACmethyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1C
InChIInChI=1S/C26H22FN3O5S/c1-15-12-17(16(2)30(15)21-11-7-4-8-18(21)25(33)35-3)13-22-24(32)29(26(34)36-22)14-23(31)28-20-10-6-5-9-19(20)27/h4-13H,14H2,1-3H3,(H,28,31)
InChIKeyCHNBTSUYEWFGCB-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.69
Rot. Bonds6

About methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 4267050) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID4267050
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Namemethyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1C
InChIInChI=1S/C26H22FN3O5S/c1-15-12-17(16(2)30(15)21-11-7-4-8-18(21)25(33)35-3)13-22-24(32)29(26(34)36-22)14-23(31)28-20-10-6-5-9-19(20)27/h4-13H,14H2,1-3H3,(H,28,31)
InChIKeyCHNBTSUYEWFGCB-UHFFFAOYSA-N
XLogP4.69
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

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 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-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126235337
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
N-(2-fluorophenyl)-2-[5-[(4-methoxy-3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2909219
2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126205709
2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126347701
N-(2-fluorophenyl)-2-[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1322452
methyl 2-chloro-5-[[2-[(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126164236
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365566
2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126220143
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of 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) is methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1C.
What is the InChIKey of methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is CHNBTSUYEWFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-15-12-17(16(2)30(15)21-11-7-4-8-18(21)25(33)35-3)13-22-24(32)29(26(34)36-22)14-23(31)28-20-10-6-5-9-19(20)27/h4-13H,14H2,1-3H3,(H,28,31).
What are the key properties of methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 507.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 4267050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).