2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid

C21H18N2O6S2 — CID 126224253

About 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid

2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126224253) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
• PubChem CID: 126224253
• Molecular Formula: C21H18N2O6S2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.06
• IUPAC Name: 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OCC(=O)O
• InChI: InChI=1S/C21H18N2O6S2/c1-2-28-15-10-6-9-14(18(15)29-12-17(24)25)11-16-20(27)23(21(30)31-16)22-19(26)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,26)(H,24,25)/b16-11-
• InChIKey: SIQGHEYCWMUYMD-WJDWOHSUSA-N
• XLogP: 3.09
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.09
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 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid (CID 126224253) is 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OCC(=O)O.

What is the InChIKey of 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?

The InChIKey is SIQGHEYCWMUYMD-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-2-28-15-10-6-9-14(18(15)29-12-17(24)25)11-16-20(27)23(21(30)31-16)22-19(26)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,26)(H,24,25)/b16-11-.

What are the key properties of 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?

2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 458.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).