(2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C28H20ClNO4S2 — CID 70687061

About (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 70687061) has the molecular formula C28H20ClNO4S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 70687061
• Molecular Formula: C28H20ClNO4S2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.05
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C28H20ClNO4S2/c29-22-8-4-7-21(17-22)24(31)14-13-18-9-11-20(12-10-18)16-25-26(32)30(28(35)36-25)23(27(33)34)15-19-5-2-1-3-6-19/h1-14,16-17,23H,15H2,(H,33,34)/b14-13+,25-16-/t23-/m0/s1
• InChIKey: XAYWHUANBOPTSM-FXKSVTHNSA-N
• XLogP: 6.13
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 70687061) is (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Cl)c1.

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

The InChIKey is XAYWHUANBOPTSM-FXKSVTHNSA-N. The full InChI is InChI=1S/C28H20ClNO4S2/c29-22-8-4-7-21(17-22)24(31)14-13-18-9-11-20(12-10-18)16-25-26(32)30(28(35)36-25)23(27(33)34)15-19-5-2-1-3-6-19/h1-14,16-17,23H,15H2,(H,33,34)/b14-13+,25-16-/t23-/m0/s1.

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

(2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 534.06 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70687061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).