3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid

C20H21Cl3N2O5S2 — CID 71952420

About 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid

3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 71952420) has the molecular formula C20H21Cl3N2O5S2 and a molecular weight of 539.89 g/mol. Its IUPAC name is 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 71952420
• Molecular Formula: C20H21Cl3N2O5S2
• Molecular Weight: 539.89 g/mol
• Exact Mass: 538.00
• IUPAC Name: 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC(C)CC(=O)NC(Oc1ccc(C=C2SC(=S)N(CCC(=O)O)C2=O)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C20H21Cl3N2O5S2/c1-11(2)9-15(26)24-18(20(21,22)23)30-13-5-3-12(4-6-13)10-14-17(29)25(19(31)32-14)8-7-16(27)28/h3-6,10-11,18H,7-9H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: XBLCGPZWXRVJOS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 71952420) is 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid is CC(C)CC(=O)NC(Oc1ccc(C=C2SC(=S)N(CCC(=O)O)C2=O)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is XBLCGPZWXRVJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O5S2/c1-11(2)9-15(26)24-18(20(21,22)23)30-13-5-3-12(4-6-13)10-14-17(29)25(19(31)32-14)8-7-16(27)28/h3-6,10-11,18H,7-9H2,1-2H3,(H,24,26)(H,27,28).

What are the key properties of 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 539.89 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 71952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).