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

C25H18Cl2FNO2S2 — CID 126060409

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

(5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126060409) has the molecular formula C25H18Cl2FNO2S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126060409
• Molecular Formula: C25H18Cl2FNO2S2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.01
• IUPAC Name: (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CN2C(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C25H18Cl2FNO2S2/c1-15-5-7-16(8-6-15)13-29-24(30)22(33-25(29)32)12-18-10-20(26)23(21(27)11-18)31-14-17-3-2-4-19(28)9-17/h2-12H,13-14H2,1H3/b22-12-
• InChIKey: PPSYEMUMNFJJNN-UUYOSTAYSA-N
• XLogP: 7.42
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126060409) is (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)SC2=S)cc1.

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

The InChIKey is PPSYEMUMNFJJNN-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18Cl2FNO2S2/c1-15-5-7-16(8-6-15)13-29-24(30)22(33-25(29)32)12-18-10-20(26)23(21(27)11-18)31-14-17-3-2-4-19(28)9-17/h2-12H,13-14H2,1H3/b22-12-.

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

(5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.46 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126060409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).