(2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid

C29H21FN2O5S2 — CID 66571891

About (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66571891) has the molecular formula C29H21FN2O5S2 and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 66571891
• Molecular Formula: C29H21FN2O5S2
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.09
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1F
• InChI: InChI=1S/C29H21FN2O5S2/c30-22-7-3-1-6-21(22)25(33)16-37-19-11-9-17(10-12-19)13-26-27(34)32(29(38)39-26)24(28(35)36)14-18-15-31-23-8-4-2-5-20(18)23/h1-13,15,24,31H,14,16H2,(H,35,36)/b26-13-/t24-/m0/s1
• InChIKey: DBEZHEVLXHBGQF-UYNKWATKSA-N
• XLogP: 5.47
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.47
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': '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-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (CID 66571891) is (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1F.

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

The InChIKey is DBEZHEVLXHBGQF-UYNKWATKSA-N. The full InChI is InChI=1S/C29H21FN2O5S2/c30-22-7-3-1-6-21(22)25(33)16-37-19-11-9-17(10-12-19)13-26-27(34)32(29(38)39-26)24(28(35)36)14-18-15-31-23-8-4-2-5-20(18)23/h1-13,15,24,31H,14,16H2,(H,35,36)/b26-13-/t24-/m0/s1.

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

(2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 560.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66571891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).