ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H26N2O4S — CID 126027033

IUPACethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O
InChIInChI=1S/C23H26N2O4S/c1-7-29-22(27)17(6)25-21(26)20(30-23(25)28)12-18-11-14(3)24(16(18)5)19-10-8-9-13(2)15(19)4/h8-12,17H,7H2,1-6H3/b20-12+/t17-/m1/s1
InChIKeyPMBNTLZJQUSMJX-XNHPLOEXSA-N
MW426.54 g/mol
LogP4.70
Rot. Bonds5

About ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126027033) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126027033
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O
InChIInChI=1S/C23H26N2O4S/c1-7-29-22(27)17(6)25-21(26)20(30-23(25)28)12-18-11-14(3)24(16(18)5)19-10-8-9-13(2)15(19)4/h8-12,17H,7H2,1-6H3/b20-12+/t17-/m1/s1
InChIKeyPMBNTLZJQUSMJX-XNHPLOEXSA-N
XLogP4.70
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.70
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

ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027544
ethyl (2R)-2-[(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021513
ethyl (2R)-2-[(5E)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027576
methyl (2S)-2-[(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076432
methyl (2S)-2-[(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126095777
ethyl 3-[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3835548
methyl (2R)-2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210489
ethyl 2-[3-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126026982
ethyl (2R)-2-[(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126016329
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
ethyl 2-[(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641894

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126027033) is ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O.
What is the InChIKey of ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is PMBNTLZJQUSMJX-XNHPLOEXSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-7-29-22(27)17(6)25-21(26)20(30-23(25)28)12-18-11-14(3)24(16(18)5)19-10-8-9-13(2)15(19)4/h8-12,17H,7H2,1-6H3/b20-12+/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 426.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126027033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).