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

C27H20Cl2N2O5S2 — CID 132585504

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

2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 132585504) has the molecular formula C27H20Cl2N2O5S2 and a molecular weight of 587.51 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 132585504
• Molecular Formula: C27H20Cl2N2O5S2
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.02
• IUPAC Name: 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: O=C(COc1ccc(Cl)cc1/C=C1\SC(=S)N(C(Cc2ccccc2)C(=O)O)C1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H20Cl2N2O5S2/c28-18-6-9-20(10-7-18)30-24(32)15-36-22-11-8-19(29)13-17(22)14-23-25(33)31(27(37)38-23)21(26(34)35)12-16-4-2-1-3-5-16/h1-11,13-14,21H,12,15H2,(H,30,32)(H,34,35)/b23-14-
• InChIKey: PCAVFXHHUCEZPA-UCQKPKSFSA-N
• XLogP: 5.91
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	5.91
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 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 132585504) is 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(COc1ccc(Cl)cc1/C=C1\SC(=S)N(C(Cc2ccccc2)C(=O)O)C1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is PCAVFXHHUCEZPA-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5S2/c28-18-6-9-20(10-7-18)30-24(32)15-36-22-11-8-19(29)13-17(22)14-23-25(33)31(27(37)38-23)21(26(34)35)12-16-4-2-1-3-5-16/h1-11,13-14,21H,12,15H2,(H,30,32)(H,34,35)/b23-14-.

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

2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 587.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 132585504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).