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

C19H16ClNO4S3 — CID 40831766

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

(2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (PubChem CID 40831766) has the molecular formula C19H16ClNO4S3 and a molecular weight of 453.99 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
• PubChem CID: 40831766
• Molecular Formula: C19H16ClNO4S3
• Molecular Weight: 453.99 g/mol
• Exact Mass: 452.99
• IUPAC Name: (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)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(-c3ccccc3Cl)o2)SC1=S
• InChI: InChI=1S/C19H16ClNO4S3/c1-27-9-8-14(18(23)24)21-17(22)16(28-19(21)26)10-11-6-7-15(25-11)12-4-2-3-5-13(12)20/h2-7,10,14H,8-9H2,1H3,(H,23,24)/b16-10+/t14-/m1/s1
• InChIKey: LWLLIJOYYCEJIL-DWKHYPNZSA-N
• XLogP: 5.01
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	5.01
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-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (CID 40831766) is (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)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(-c3ccccc3Cl)o2)SC1=S.

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

The InChIKey is LWLLIJOYYCEJIL-DWKHYPNZSA-N. The full InChI is InChI=1S/C19H16ClNO4S3/c1-27-9-8-14(18(23)24)21-17(22)16(28-19(21)26)10-11-6-7-15(25-11)12-4-2-3-5-13(12)20/h2-7,10,14H,8-9H2,1H3,(H,23,24)/b16-10+/t14-/m1/s1.

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

(2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 453.99 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40831766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).