3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H18ClNO5S2 — CID 3694655

About 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3694655) has the molecular formula C21H18ClNO5S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 3694655
• Molecular Formula: C21H18ClNO5S2
• Molecular Weight: 463.96 g/mol
• Exact Mass: 463.03
• IUPAC Name: 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(C=C2SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C21H18ClNO5S2/c1-27-17-10-13(6-7-16(17)28-12-14-4-2-3-5-15(14)22)11-18-20(26)23(21(29)30-18)9-8-19(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)
• InChIKey: OVMOYJYHLHLLTB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.96
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 3694655) is 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(C=C2SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is OVMOYJYHLHLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S2/c1-27-17-10-13(6-7-16(17)28-12-14-4-2-3-5-15(14)22)11-18-20(26)23(21(29)30-18)9-8-19(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,24,25).

What are the key properties of 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 463.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3694655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).