(2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid

C20H19NO4S3 — CID 41417510

About (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid

(2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (PubChem CID 41417510) has the molecular formula C20H19NO4S3 and a molecular weight of 433.58 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
• PubChem CID: 41417510
• Molecular Formula: C20H19NO4S3
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.05
• IUPAC Name: (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3)o2)SC1=S
• InChI: InChI=1S/C20H19NO4S3/c1-12-3-5-13(6-4-12)16-8-7-14(25-16)11-17-18(22)21(20(26)28-17)15(19(23)24)9-10-27-2/h3-8,11,15H,9-10H2,1-2H3,(H,23,24)/b17-11-/t15-/m1/s1
• InChIKey: MWZSNBQSTNQRNQ-QJISPJEISA-N
• XLogP: 4.66
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (CID 41417510) is (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is CSCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3)o2)SC1=S.

What is the InChIKey of (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?

The InChIKey is MWZSNBQSTNQRNQ-QJISPJEISA-N. The full InChI is InChI=1S/C20H19NO4S3/c1-12-3-5-13(6-4-12)16-8-7-14(25-16)11-17-18(22)21(20(26)28-17)15(19(23)24)9-10-27-2/h3-8,11,15H,9-10H2,1-2H3,(H,23,24)/b17-11-/t15-/m1/s1.

What are the key properties of (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?

(2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 433.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 41417510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).