5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H15Cl2FN2O4S2 — CID 4166698

About 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4166698) has the molecular formula C24H15Cl2FN2O4S2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4166698
• Molecular Formula: C24H15Cl2FN2O4S2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 547.98
• IUPAC Name: 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H15Cl2FN2O4S2/c25-19-9-16(10-20(26)22(19)33-13-15-3-7-18(8-4-15)29(31)32)11-21-23(30)28(24(34)35-21)12-14-1-5-17(27)6-2-14/h1-11H,12-13H2
• InChIKey: NYAQOIRMXJZIGX-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4166698) is 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC(=S)N1Cc1ccc(F)cc1.

What is the InChIKey of 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NYAQOIRMXJZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN2O4S2/c25-19-9-16(10-20(26)22(19)33-13-15-3-7-18(8-4-15)29(31)32)11-21-23(30)28(24(34)35-21)12-14-1-5-17(27)6-2-14/h1-11H,12-13H2.

What are the key properties of 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.43 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4166698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).