4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H17Cl2NO4S2 — CID 72655023

About 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655023) has the molecular formula C21H17Cl2NO4S2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655023
• Molecular Formula: C21H17Cl2NO4S2
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.00
• IUPAC Name: 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC1=S
• InChI: InChI=1S/C21H17Cl2NO4S2/c22-16-8-5-14(10-17(16)23)12-28-15-6-3-13(4-7-15)11-18-20(27)24(21(29)30-18)9-1-2-19(25)26/h3-8,10-11H,1-2,9,12H2,(H,25,26)
• InChIKey: IJAIMNJDRIJQOB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.64
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 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655023) is 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC1=S.

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

The InChIKey is IJAIMNJDRIJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4S2/c22-16-8-5-14(10-17(16)23)12-28-15-6-3-13(4-7-15)11-18-20(27)24(21(29)30-18)9-1-2-19(25)26/h3-8,10-11H,1-2,9,12H2,(H,25,26).

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

4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 482.41 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).