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

C25H19NO4S2 — CID 19197603

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

2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197603) has the molecular formula C25H19NO4S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197603
• Molecular Formula: C25H19NO4S2
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.08
• IUPAC Name: 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C25H19NO4S2/c27-23-21(32-25(31)26(23)22(24(28)29)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)30-16-18-7-3-1-4-8-18/h1-15,22H,16H2,(H,28,29)/b21-15-
• InChIKey: YMIJZUNTCANLCA-QNGOZBTKSA-N
• XLogP: 5.29
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.29
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 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197603) is 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

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

The canonical SMILES for 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S.

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

The InChIKey is YMIJZUNTCANLCA-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H19NO4S2/c27-23-21(32-25(31)26(23)22(24(28)29)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)30-16-18-7-3-1-4-8-18/h1-15,22H,16H2,(H,28,29)/b21-15-.

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

2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 461.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).