(5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23FINO3S2 — CID 124650336

About (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124650336) has the molecular formula C24H23FINO3S2 and a molecular weight of 583.49 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124650336
• Molecular Formula: C24H23FINO3S2
• Molecular Weight: 583.49 g/mol
• Exact Mass: 583.01
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C24H23FINO3S2/c1-29-20-12-15(11-19(26)22(20)30-14-16-7-5-6-10-18(16)25)13-21-23(28)27(24(31)32-21)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9,14H2,1H3/b21-13-
• InChIKey: WPTZYIGLRDKNHX-BKUYFWCQSA-N
• XLogP: 6.55
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124650336) is (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1F.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WPTZYIGLRDKNHX-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H23FINO3S2/c1-29-20-12-15(11-19(26)22(20)30-14-16-7-5-6-10-18(16)25)13-21-23(28)27(24(31)32-21)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9,14H2,1H3/b21-13-.

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

(5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 583.49 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124650336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).