(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18Cl2INO3S2 — CID 126094268

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126094268) has the molecular formula C22H18Cl2INO3S2 and a molecular weight of 606.33 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126094268
• Molecular Formula: C22H18Cl2INO3S2
• Molecular Weight: 606.33 g/mol
• Exact Mass: 604.91
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)SC(=S)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C22H18Cl2INO3S2/c23-15-5-4-14(17(24)10-15)12-29-19-6-3-13(8-18(19)25)9-20-21(27)26(22(30)31-20)11-16-2-1-7-28-16/h3-6,8-10,16H,1-2,7,11-12H2/b20-9-/t16-/m0/s1
• InChIKey: UZRKITCOGPAWTE-DMOKECBHSA-N
• XLogP: 6.56
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.33
LogP ≤ 5	6.56
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)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126094268) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)SC(=S)N1C[C@@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UZRKITCOGPAWTE-DMOKECBHSA-N. The full InChI is InChI=1S/C22H18Cl2INO3S2/c23-15-5-4-14(17(24)10-15)12-29-19-6-3-13(8-18(19)25)9-20-21(27)26(22(30)31-20)11-16-2-1-7-28-16/h3-6,8-10,16H,1-2,7,11-12H2/b20-9-/t16-/m0/s1.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 606.33 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126094268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).