(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13I2NO3S2 — CID 124544753

About (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124544753) has the molecular formula C18H13I2NO3S2 and a molecular weight of 609.25 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124544753
• Molecular Formula: C18H13I2NO3S2
• Molecular Weight: 609.25 g/mol
• Exact Mass: 608.84
• IUPAC Name: (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cc(I)cc(I)c3OC)SC2=S)cc1
• InChI: InChI=1S/C18H13I2NO3S2/c1-23-13-5-3-12(4-6-13)21-17(22)15(26-18(21)25)8-10-7-11(19)9-14(20)16(10)24-2/h3-9H,1-2H3/b15-8+
• InChIKey: VRTNZSKMXGPVPU-OVCLIPMQSA-N
• XLogP: 5.32
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.25
LogP ≤ 5	5.32
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 (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124544753) is (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(I)cc(I)c3OC)SC2=S)cc1.

What is the InChIKey of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VRTNZSKMXGPVPU-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13I2NO3S2/c1-23-13-5-3-12(4-6-13)21-17(22)15(26-18(21)25)8-10-7-11(19)9-14(20)16(10)24-2/h3-9H,1-2H3/b15-8+.

What are the key properties of (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 609.25 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124544753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).