1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C21H18Cl2IN3O4S2 — CID 126378259

About 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126378259) has the molecular formula C21H18Cl2IN3O4S2 and a molecular weight of 638.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126378259
• Molecular Formula: C21H18Cl2IN3O4S2
• Molecular Weight: 638.34 g/mol
• Exact Mass: 636.92
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: CCCOc1c(I)cc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H18Cl2IN3O4S2/c1-3-6-31-18-15(24)7-11(8-16(18)30-2)9-17-19(28)27(21(32)33-17)26-20(29)25-12-4-5-13(22)14(23)10-12/h4-5,7-10H,3,6H2,1-2H3,(H2,25,26,29)/b17-9-
• InChIKey: YHBAFMHFUZETOI-MFOYZWKCSA-N
• XLogP: 6.33
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.34
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126378259) is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is CCCOc1c(I)cc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The InChIKey is YHBAFMHFUZETOI-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18Cl2IN3O4S2/c1-3-6-31-18-15(24)7-11(8-16(18)30-2)9-17-19(28)27(21(32)33-17)26-20(29)25-12-4-5-13(22)14(23)10-12/h4-5,7-10H,3,6H2,1-2H3,(H2,25,26,29)/b17-9-.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 638.34 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126378259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).