(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H17I2NO3S2 — CID 126084914

About (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126084914) has the molecular formula C18H17I2NO3S2 and a molecular weight of 613.28 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126084914
• Molecular Formula: C18H17I2NO3S2
• Molecular Weight: 613.28 g/mol
• Exact Mass: 612.87
• IUPAC Name: (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1I
• InChI: InChI=1S/C18H17I2NO3S2/c1-2-5-24-16-13(19)7-11(8-14(16)20)9-15-17(22)21(18(25)26-15)10-12-4-3-6-23-12/h2,7-9,12H,1,3-6,10H2/b15-9-/t12-/m0/s1
• InChIKey: IPKJIKBHDJZXBB-ZENNRRHLSA-N
• XLogP: 4.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.28
LogP ≤ 5	4.84
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': 'isolated_alkene', '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-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126084914) is (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1I.

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

The InChIKey is IPKJIKBHDJZXBB-ZENNRRHLSA-N. The full InChI is InChI=1S/C18H17I2NO3S2/c1-2-5-24-16-13(19)7-11(8-14(16)20)9-15-17(22)21(18(25)26-15)10-12-4-3-6-23-12/h2,7-9,12H,1,3-6,10H2/b15-9-/t12-/m0/s1.

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

(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 613.28 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126084914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).