3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

C25H18ClNO4S2 — CID 6528217

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

3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 6528217) has the molecular formula C25H18ClNO4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
• PubChem CID: 6528217
• Molecular Formula: C25H18ClNO4S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.04
• IUPAC Name: 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S
• InChI: InChI=1S/C25H18ClNO4S2/c1-15-6-9-17(24(29)30)13-21(15)27-23(28)22(33-25(27)32)12-16-7-10-19(11-8-16)31-14-18-4-2-3-5-20(18)26/h2-13H,14H2,1H3,(H,29,30)/b22-12-
• InChIKey: FELBORBOCZKGCP-UUYOSTAYSA-N
• XLogP: 6.33
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.33
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 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 6528217) is 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S.

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

The InChIKey is FELBORBOCZKGCP-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18ClNO4S2/c1-15-6-9-17(24(29)30)13-21(15)27-23(28)22(33-25(27)32)12-16-7-10-19(11-8-16)31-14-18-4-2-3-5-20(18)26/h2-13H,14H2,1H3,(H,29,30)/b22-12-.

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

3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 496.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 6528217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).