3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C17H15Cl3N2O5S2 — CID 26479549

About 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 26479549) has the molecular formula C17H15Cl3N2O5S2 and a molecular weight of 497.81 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 26479549
• Molecular Formula: C17H15Cl3N2O5S2
• Molecular Weight: 497.81 g/mol
• Exact Mass: 495.95
• IUPAC Name: 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC(=O)N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H15Cl3N2O5S2/c1-9(23)21-15(17(18,19)20)27-11-4-2-10(3-5-11)8-12-14(26)22(16(28)29-12)7-6-13(24)25/h2-5,8,15H,6-7H2,1H3,(H,21,23)(H,24,25)/b12-8-/t15-/m1/s1
• InChIKey: IGIPRIFDZBDJTD-LDCOFTPGSA-N
• XLogP: 3.57
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.81
LogP ≤ 5	3.57
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-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 26479549) is 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC(=O)N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is IGIPRIFDZBDJTD-LDCOFTPGSA-N. The full InChI is InChI=1S/C17H15Cl3N2O5S2/c1-9(23)21-15(17(18,19)20)27-11-4-2-10(3-5-11)8-12-14(26)22(16(28)29-12)7-6-13(24)25/h2-5,8,15H,6-7H2,1H3,(H,21,23)(H,24,25)/b12-8-/t15-/m1/s1.

What are the key properties of 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 497.81 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-[(1R)-1-acetamido-2,2,2-trichloroethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 26479549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).