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

C18H22N2O5S — CID 5455271

IUPACpropan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIInChI=1S/C18H22N2O5S/c1-12(2)24-16(21)11-20-17(22)14(26-18(20)23)10-13-6-7-15(25-13)19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3/b14-10+
InChIKeyJHPMBWLTCFAJSC-GXDHUFHOSA-N
MW378.45 g/mol
LogP3.26
Rot. Bonds5

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

propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 5455271) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID5455271
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIInChI=1S/C18H22N2O5S/c1-12(2)24-16(21)11-20-17(22)14(26-18(20)23)10-13-6-7-15(25-13)19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3/b14-10+
InChIKeyJHPMBWLTCFAJSC-GXDHUFHOSA-N
XLogP3.26
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.26
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 propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 5455271) is propan-2-yl 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 propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JHPMBWLTCFAJSC-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12(2)24-16(21)11-20-17(22)14(26-18(20)23)10-13-6-7-15(25-13)19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3/b14-10+.
What are the key properties of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 5455271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).