(5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12I2N2O4S2 — CID 126345530

About (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345530) has the molecular formula C18H12I2N2O4S2 and a molecular weight of 638.25 g/mol. Its IUPAC name is (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345530
• Molecular Formula: C18H12I2N2O4S2
• Molecular Weight: 638.25 g/mol
• Exact Mass: 637.83
• IUPAC Name: (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1c(I)cc(I)cc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C18H12I2N2O4S2/c1-2-26-16-10(7-11(19)9-14(16)20)8-15-17(23)21(18(27)28-15)12-3-5-13(6-4-12)22(24)25/h3-9H,2H2,1H3/b15-8-
• InChIKey: UYSUAIBAWFSWHV-NVNXTCNLSA-N
• XLogP: 5.61
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.25
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345530) is (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1c(I)cc(I)cc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UYSUAIBAWFSWHV-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12I2N2O4S2/c1-2-26-16-10(7-11(19)9-14(16)20)8-15-17(23)21(18(27)28-15)12-3-5-13(6-4-12)22(24)25/h3-9H,2H2,1H3/b15-8-.

What are the key properties of (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 638.25 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).