(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17IN2O5S2 — CID 126356315

About (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356315) has the molecular formula C20H17IN2O5S2 and a molecular weight of 556.40 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356315
• Molecular Formula: C20H17IN2O5S2
• Molecular Weight: 556.40 g/mol
• Exact Mass: 555.96
• IUPAC Name: (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
• InChI: InChI=1S/C20H17IN2O5S2/c1-3-8-28-18-15(21)9-12(10-16(18)27-2)11-17-19(24)22(20(29)30-17)13-4-6-14(7-5-13)23(25)26/h4-7,9-11H,3,8H2,1-2H3/b17-11+
• InChIKey: YJFAKMINKPUULY-GZTJUZNOSA-N
• XLogP: 5.40
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.40
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356315) is (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YJFAKMINKPUULY-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17IN2O5S2/c1-3-8-28-18-15(21)9-12(10-16(18)27-2)11-17-19(24)22(20(29)30-17)13-4-6-14(7-5-13)23(25)26/h4-7,9-11H,3,8H2,1-2H3/b17-11+.

What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 556.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).