methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C17H22N2O4S — CID 11837008

IUPACmethyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIInChI=1S/C17H22N2O4S/c1-9(2)18-10(3)7-13(11(18)4)8-14-15(20)19(17(22)24-14)12(5)16(21)23-6/h7-9,12H,1-6H3/b14-8+
InChIKeyRAFUWYVVLMWDPD-RIYZIHGNSA-N
MW350.44 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 11837008) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID11837008
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIInChI=1S/C17H22N2O4S/c1-9(2)18-10(3)7-13(11(18)4)8-14-15(20)19(17(22)24-14)12(5)16(21)23-6/h7-9,12H,1-6H3/b14-8+
InChIKeyRAFUWYVVLMWDPD-RIYZIHGNSA-N
XLogP3.28
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 11837008) is methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is RAFUWYVVLMWDPD-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-9(2)18-10(3)7-13(11(18)4)8-14-15(20)19(17(22)24-14)12(5)16(21)23-6/h7-9,12H,1-6H3/b14-8+.
What are the key properties of methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 350.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 11837008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).