methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C25H23Cl2NO6S — CID 126093177

About methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126093177) has the molecular formula C25H23Cl2NO6S and a molecular weight of 536.43 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126093177
• Molecular Formula: C25H23Cl2NO6S
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.06
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H23Cl2NO6S/c1-5-6-16-9-15(11-21-23(29)28(25(31)35-21)14(2)24(30)33-4)10-20(32-3)22(16)34-13-17-7-8-18(26)12-19(17)27/h5,7-12,14H,1,6,13H2,2-4H3/b21-11+/t14-/m0/s1
• InChIKey: HDAUTHJFOIBLIE-FVUPAENESA-N
• XLogP: 5.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126093177) is methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is HDAUTHJFOIBLIE-FVUPAENESA-N. The full InChI is InChI=1S/C25H23Cl2NO6S/c1-5-6-16-9-15(11-21-23(29)28(25(31)35-21)14(2)24(30)33-4)10-20(32-3)22(16)34-13-17-7-8-18(26)12-19(17)27/h5,7-12,14H,1,6,13H2,2-4H3/b21-11+/t14-/m0/s1.

What are the key properties of methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 536.43 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126093177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).