1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C29H25Cl2N3O4S2 — CID 126372749

About 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126372749) has the molecular formula C29H25Cl2N3O4S2 and a molecular weight of 614.58 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126372749
• Molecular Formula: C29H25Cl2N3O4S2
• Molecular Weight: 614.58 g/mol
• Exact Mass: 613.07
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: C=CCc1cc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C29H25Cl2N3O4S2/c1-3-8-20-13-19(14-24(37-4-2)26(20)38-17-18-9-6-5-7-10-18)15-25-27(35)34(29(39)40-25)33-28(36)32-21-11-12-22(30)23(31)16-21/h3,5-7,9-16H,1,4,8,17H2,2H3,(H2,32,33,36)/b25-15-
• InChIKey: RJLVLYYSVUVNMX-MYYYXRDXSA-N
• XLogP: 7.64
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	7.64
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': '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 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126372749) is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)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-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is C=CCc1cc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccccc1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The InChIKey is RJLVLYYSVUVNMX-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4S2/c1-3-8-20-13-19(14-24(37-4-2)26(20)38-17-18-9-6-5-7-10-18)15-25-27(35)34(29(39)40-25)33-28(36)32-21-11-12-22(30)23(31)16-21/h3,5-7,9-16H,1,4,8,17H2,2H3,(H2,32,33,36)/b25-15-.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 614.58 g/mol, XLogP of 7.64, 10 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-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).