3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C20H23FN2O5S2 — CID 55755956

About 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 55755956) has the molecular formula C20H23FN2O5S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
• PubChem CID: 55755956
• Molecular Formula: C20H23FN2O5S2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.10
• IUPAC Name: 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
• SMILES: O=C(CCS(=O)(=O)C1CCCC1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C20H23FN2O5S2/c21-15-7-5-14(6-8-15)13-17-19(25)23(20(26)29-17)11-10-22-18(24)9-12-30(27,28)16-3-1-2-4-16/h5-8,13,16H,1-4,9-12H2,(H,22,24)/b17-13-
• InChIKey: LXONATIDNSSBOH-LGMDPLHJSA-N
• XLogP: 2.73
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?

The IUPAC name of 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 55755956) is 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

What is the SMILES notation for 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?

The canonical SMILES for 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is O=C(CCS(=O)(=O)C1CCCC1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.

What is the InChIKey of 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?

The InChIKey is LXONATIDNSSBOH-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H23FN2O5S2/c21-15-7-5-14(6-8-15)13-17-19(25)23(20(26)29-17)11-10-22-18(24)9-12-30(27,28)16-3-1-2-4-16/h5-8,13,16H,1-4,9-12H2,(H,22,24)/b17-13-.

What are the key properties of 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?

3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 454.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 55755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).