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

C27H22ClNO5S2 — CID 6156828

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

2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 6156828) has the molecular formula C27H22ClNO5S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 6156828
• Molecular Formula: C27H22ClNO5S2
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.06
• IUPAC Name: 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H22ClNO5S2/c1-2-33-22-14-17(12-13-21(22)34-16-19-10-6-7-11-20(19)28)15-23-25(30)29(27(35)36-23)24(26(31)32)18-8-4-3-5-9-18/h3-15,24H,2,16H2,1H3,(H,31,32)/b23-15-
• InChIKey: MIFWFYZFGQQSRD-HAHDFKILSA-N
• XLogP: 6.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	6.34
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 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 6156828) is 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is MIFWFYZFGQQSRD-HAHDFKILSA-N. The full InChI is InChI=1S/C27H22ClNO5S2/c1-2-33-22-14-17(12-13-21(22)34-16-19-10-6-7-11-20(19)28)15-23-25(30)29(27(35)36-23)24(26(31)32)18-8-4-3-5-9-18/h3-15,24H,2,16H2,1H3,(H,31,32)/b23-15-.

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

2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 540.06 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 6156828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).