(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15Cl2NO3S2 — CID 126088874

About (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126088874) has the molecular formula C19H15Cl2NO3S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126088874
• Molecular Formula: C19H15Cl2NO3S2
• Molecular Weight: 440.37 g/mol
• Exact Mass: 438.99
• IUPAC Name: (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1C[C@H]1CCCO1
• InChI: InChI=1S/C19H15Cl2NO3S2/c20-14-5-1-4-13(17(14)21)15-7-6-11(25-15)9-16-18(23)22(19(26)27-16)10-12-3-2-8-24-12/h1,4-7,9,12H,2-3,8,10H2/b16-9-/t12-/m1/s1
• InChIKey: JJOBLSORHCKHEJ-DZZSIBQASA-N
• XLogP: 5.63
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126088874) is (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1C[C@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JJOBLSORHCKHEJ-DZZSIBQASA-N. The full InChI is InChI=1S/C19H15Cl2NO3S2/c20-14-5-1-4-13(17(14)21)15-7-6-11(25-15)9-16-18(23)22(19(26)27-16)10-12-3-2-8-24-12/h1,4-7,9,12H,2-3,8,10H2/b16-9-/t12-/m1/s1.

What are the key properties of (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.37 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126088874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).