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

C25H18ClNO4S2 — CID 86574071

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

2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 86574071) has the molecular formula C25H18ClNO4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 86574071
• Molecular Formula: C25H18ClNO4S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.04
• IUPAC Name: 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S
• InChI: InChI=1S/C25H18ClNO4S2/c26-18-9-11-19(12-10-18)31-20-8-4-7-17(13-20)15-22-23(28)27(25(32)33-22)21(24(29)30)14-16-5-2-1-3-6-16/h1-13,15,21H,14H2,(H,29,30)/b22-15-
• InChIKey: LWUFTFQHOBKBLL-JCMHNJIXSA-N
• XLogP: 6.03
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.03
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 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 86574071) is 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S.

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

The InChIKey is LWUFTFQHOBKBLL-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H18ClNO4S2/c26-18-9-11-19(12-10-18)31-20-8-4-7-17(13-20)15-22-23(28)27(25(32)33-22)21(24(29)30)14-16-5-2-1-3-6-16/h1-13,15,21H,14H2,(H,29,30)/b22-15-.

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

2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 496.01 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 86574071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).