(2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C28H23NO6S2 — CID 66571981

About (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 66571981) has the molecular formula C28H23NO6S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 66571981
• Molecular Formula: C28H23NO6S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.10
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: COc1cccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1
• InChI: InChI=1S/C28H23NO6S2/c1-34-22-9-5-8-20(16-22)24(30)17-35-21-12-10-19(11-13-21)15-25-26(31)29(28(36)37-25)23(27(32)33)14-18-6-3-2-4-7-18/h2-13,15-16,23H,14,17H2,1H3,(H,32,33)/b25-15-/t23-/m0/s1
• InChIKey: DJFYTKRYRSZDMM-GEGYVFIFSA-N
• XLogP: 4.85
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 66571981) is (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is COc1cccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1.

What is the InChIKey of (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The InChIKey is DJFYTKRYRSZDMM-GEGYVFIFSA-N. The full InChI is InChI=1S/C28H23NO6S2/c1-34-22-9-5-8-20(16-22)24(30)17-35-21-12-10-19(11-13-21)15-25-26(31)29(28(36)37-25)23(27(32)33)14-18-6-3-2-4-7-18/h2-13,15-16,23H,14,17H2,1H3,(H,32,33)/b25-15-/t23-/m0/s1.

What are the key properties of (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

(2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 533.63 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 66571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).