1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C21H12Cl2FN3O3S2 — CID 126377281

About 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126377281) has the molecular formula C21H12Cl2FN3O3S2 and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126377281
• Molecular Formula: C21H12Cl2FN3O3S2
• Molecular Weight: 508.38 g/mol
• Exact Mass: 506.97
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S
• InChI: InChI=1S/C21H12Cl2FN3O3S2/c22-15-7-5-13(9-16(15)23)25-20(29)26-27-19(28)18(32-21(27)31)10-14-6-8-17(30-14)11-1-3-12(24)4-2-11/h1-10H,(H2,25,26,29)/b18-10-
• InChIKey: ORWYPNCGMORVGI-ZDLGFXPLSA-N
• XLogP: 6.33
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126377281) is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The InChIKey is ORWYPNCGMORVGI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O3S2/c22-15-7-5-13(9-16(15)23)25-20(29)26-27-19(28)18(32-21(27)31)10-14-6-8-17(30-14)11-1-3-12(24)4-2-11/h1-10H,(H2,25,26,29)/b18-10-.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 508.38 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).