(5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17F2NO3S2 — CID 58642863

About (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58642863) has the molecular formula C24H17F2NO3S2 and a molecular weight of 469.53 g/mol. Its IUPAC name is (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58642863
• Molecular Formula: C24H17F2NO3S2
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.06
• IUPAC Name: (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(-c2ccc(F)c(F)c2)cc(/C=C2\SC(=S)NC2=O)c1OCc1ccccc1
• InChI: InChI=1S/C24H17F2NO3S2/c1-29-20-11-16(15-7-8-18(25)19(26)10-15)9-17(12-21-23(28)27-24(31)32-21)22(20)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,27,28,31)/b21-12-
• InChIKey: QRUSYBVRSHMOQT-MTJSOVHGSA-N
• XLogP: 5.71
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58642863) is (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(-c2ccc(F)c(F)c2)cc(/C=C2\SC(=S)NC2=O)c1OCc1ccccc1.

What is the InChIKey of (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QRUSYBVRSHMOQT-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H17F2NO3S2/c1-29-20-11-16(15-7-8-18(25)19(26)10-15)9-17(12-21-23(28)27-24(31)32-21)22(20)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,27,28,31)/b21-12-.

What are the key properties of (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).