1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea

C20H16F3N3O3S2 — CID 2375561

About 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea (PubChem CID 2375561) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
• PubChem CID: 2375561
• Molecular Formula: C20H16F3N3O3S2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.06
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
• SMILES: O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CCNC(=S)Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C20H16F3N3O3S2/c21-13-3-1-12(2-4-13)11-16-17(27)26(20(28)31-16)10-9-24-19(30)25-14-5-7-15(8-6-14)29-18(22)23/h1-8,11,18H,9-10H2,(H2,24,25,30)/b16-11+
• InChIKey: KKFQXNVUTXGGTP-LFIBNONCSA-N
• XLogP: 4.45
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea (CID 2375561) is 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea is O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CCNC(=S)Nc1ccc(OC(F)F)cc1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea?

The InChIKey is KKFQXNVUTXGGTP-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c21-13-3-1-12(2-4-13)11-16-17(27)26(20(28)31-16)10-9-24-19(30)25-14-5-7-15(8-6-14)29-18(22)23/h1-8,11,18H,9-10H2,(H2,24,25,30)/b16-11+.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea?

1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea has a molecular weight of 467.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea is sourced from PubChem (CID 2375561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).