2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

C21H20FN3O4S — CID 2171466

IUPAC2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O)Nc1ccccc1F
InChIInChI=1S/C21H20FN3O4S/c22-15-6-2-3-7-16(15)23-18(26)13-25-20(27)17(30-21(25)28)12-14-8-9-19(29-14)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,26)/b17-12-
InChIKeyFFQSUYRXCOVPQD-ATVHPVEESA-N
MW429.47 g/mol
LogP4.08
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 2171466) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID2171466
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O)Nc1ccccc1F
InChIInChI=1S/C21H20FN3O4S/c22-15-6-2-3-7-16(15)23-18(26)13-25-20(27)17(30-21(25)28)12-14-8-9-19(29-14)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,26)/b17-12-
InChIKeyFFQSUYRXCOVPQD-ATVHPVEESA-N
XLogP4.08
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 2171466) is 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O)Nc1ccccc1F.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is FFQSUYRXCOVPQD-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-15-6-2-3-7-16(15)23-18(26)13-25-20(27)17(30-21(25)28)12-14-8-9-19(29-14)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,26)/b17-12-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 429.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2171466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).