methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C16H18N2O5S — CID 2177741

IUPACmethyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-22-14(19)10-18-15(20)12(24-16(18)21)9-11-5-6-13(23-11)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3/b12-9+
InChIKeyAXZJJVZRNPAVBD-FMIVXFBMSA-N
MW350.40 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 2177741) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID2177741
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-22-14(19)10-18-15(20)12(24-16(18)21)9-11-5-6-13(23-11)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3/b12-9+
InChIKeyAXZJJVZRNPAVBD-FMIVXFBMSA-N
XLogP2.48
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 2177741) is methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O.
What is the InChIKey of methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is AXZJJVZRNPAVBD-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-14(19)10-18-15(20)12(24-16(18)21)9-11-5-6-13(23-11)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3/b12-9+.
What are the key properties of methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 350.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).