(2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

C20H17Cl2NO4S2 — CID 40832151

About (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

(2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (PubChem CID 40832151) has the molecular formula C20H17Cl2NO4S2 and a molecular weight of 470.40 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• PubChem CID: 40832151
• Molecular Formula: C20H17Cl2NO4S2
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.00
• IUPAC Name: (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• SMILES: CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
• InChI: InChI=1S/C20H17Cl2NO4S2/c1-10(2)7-15(19(25)26)23-18(24)17(29-20(23)28)9-12-4-6-16(27-12)13-8-11(21)3-5-14(13)22/h3-6,8-10,15H,7H2,1-2H3,(H,25,26)/b17-9+/t15-/m0/s1
• InChIKey: ZNNDQNSPNKNFDD-ZUZCKIMGSA-N
• XLogP: 5.95
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
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 (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (CID 40832151) is (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S.

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

The InChIKey is ZNNDQNSPNKNFDD-ZUZCKIMGSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S2/c1-10(2)7-15(19(25)26)23-18(24)17(29-20(23)28)9-12-4-6-16(27-12)13-8-11(21)3-5-14(13)22/h3-6,8-10,15H,7H2,1-2H3,(H,25,26)/b17-9+/t15-/m0/s1.

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

(2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid has a molecular weight of 470.40 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 40832151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).