methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate

C20H16Cl2N2O5S2 — CID 58642490

About methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate

methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate (PubChem CID 58642490) has the molecular formula C20H16Cl2N2O5S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
• PubChem CID: 58642490
• Molecular Formula: C20H16Cl2N2O5S2
• Molecular Weight: 499.40 g/mol
• Exact Mass: 497.99
• IUPAC Name: methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
• SMILES: COC(=O)CNC(=O)CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
• InChI: InChI=1S/C20H16Cl2N2O5S2/c1-28-18(26)10-23-17(25)6-7-24-19(27)16(31-20(24)30)9-12-3-5-15(29-12)11-2-4-13(21)14(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,23,25)/b16-9+
• InChIKey: GONBKVWMMYFQHV-CXUHLZMHSA-N
• XLogP: 4.13
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?

The IUPAC name of methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate (CID 58642490) is methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate.

What is the SMILES notation for methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?

The canonical SMILES for methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate is COC(=O)CNC(=O)CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S.

What is the InChIKey of methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?

The InChIKey is GONBKVWMMYFQHV-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S2/c1-28-18(26)10-23-17(25)6-7-24-19(27)16(31-20(24)30)9-12-3-5-15(29-12)11-2-4-13(21)14(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,23,25)/b16-9+.

What are the key properties of methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?

methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate has a molecular weight of 499.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate is sourced from PubChem (CID 58642490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).