2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C29H24F3NO5S2 — CID 173163198

About 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173163198) has the molecular formula C29H24F3NO5S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 173163198
• Molecular Formula: C29H24F3NO5S2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.10
• IUPAC Name: 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC(COc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/t18?,26-/m0/s1
• InChIKey: LHYRKNFTTKMDNQ-IHZSNKTASA-N
• XLogP: 6.84
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.84
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 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 173163198) is 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(COc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1.

What is the InChIKey of 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is LHYRKNFTTKMDNQ-IHZSNKTASA-N. The full InChI is InChI=1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/t18?,26-/m0/s1.

What are the key properties of 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 587.64 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173163198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).