3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C27H23NO6S2 — CID 57329525

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

3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 57329525) has the molecular formula C27H23NO6S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 57329525
• Molecular Formula: C27H23NO6S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.10
• IUPAC Name: 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(OCc2ccccc2)ccc1/C=C1\SC(=S)N(C(Cc2ccc(O)cc2)C(=O)O)C1=O
• InChI: InChI=1S/C27H23NO6S2/c1-33-23-15-21(34-16-18-5-3-2-4-6-18)12-9-19(23)14-24-25(30)28(27(35)36-24)22(26(31)32)13-17-7-10-20(29)11-8-17/h2-12,14-15,22,29H,13,16H2,1H3,(H,31,32)/b24-14-
• InChIKey: TUDRARKWOHMHEM-OYKKKHCWSA-N
• XLogP: 4.88
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 57329525) is 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(OCc2ccccc2)ccc1/C=C1\SC(=S)N(C(Cc2ccc(O)cc2)C(=O)O)C1=O.

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

The InChIKey is TUDRARKWOHMHEM-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23NO6S2/c1-33-23-15-21(34-16-18-5-3-2-4-6-18)12-9-19(23)14-24-25(30)28(27(35)36-24)22(26(31)32)13-17-7-10-20(29)11-8-17/h2-12,14-15,22,29H,13,16H2,1H3,(H,31,32)/b24-14-.

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

3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-2-[(5Z)-5-[(2-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 57329525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).