methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate

C15H18N2O4S — CID 126112692

IUPACmethyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O
InChIInChI=1S/C15H18N2O4S/c1-8-6-11(9(2)16(8)4)7-12-13(18)17(15(20)22-12)10(3)14(19)21-5/h6-7,10H,1-5H3/b12-7+/t10-/m0/s1
InChIKeyLPAXVBAPEZPBMA-QVIVLVACSA-N
MW322.39 g/mol
LogP2.24
Rot. Bonds3

About methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126112692) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID126112692
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O
InChIInChI=1S/C15H18N2O4S/c1-8-6-11(9(2)16(8)4)7-12-13(18)17(15(20)22-12)10(3)14(19)21-5/h6-7,10H,1-5H3/b12-7+/t10-/m0/s1
InChIKeyLPAXVBAPEZPBMA-QVIVLVACSA-N
XLogP2.24
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2S)-2-[(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075838
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 (2R)-2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210489
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464
(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1340836
methyl (2S)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076856
methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126078045
methyl (2S)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126073966
methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837005
methyl (2R)-2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126091879
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 126112692) is methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O.
What is the InChIKey of methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is LPAXVBAPEZPBMA-QVIVLVACSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8-6-11(9(2)16(8)4)7-12-13(18)17(15(20)22-12)10(3)14(19)21-5/h6-7,10H,1-5H3/b12-7+/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 322.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126112692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).