3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H23NO7S2 — CID 57255569

About 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 57255569) has the molecular formula C21H23NO7S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 57255569
• Molecular Formula: C21H23NO7S2
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.09
• IUPAC Name: 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(C=CC=C2SC(=S)N(CCC(=O)O)C2=O)ccc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H23NO7S2/c1-21(2,3)29-20(26)28-14-9-8-13(12-15(14)27-4)6-5-7-16-18(25)22(19(30)31-16)11-10-17(23)24/h5-9,12H,10-11H2,1-4H3,(H,23,24)
• InChIKey: WNTHDUFXOSNMGQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 57255569) is 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(C=CC=C2SC(=S)N(CCC(=O)O)C2=O)ccc1OC(=O)OC(C)(C)C.

What is the InChIKey of 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is WNTHDUFXOSNMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S2/c1-21(2,3)29-20(26)28-14-9-8-13(12-15(14)27-4)6-5-7-16-18(25)22(19(30)31-16)11-10-17(23)24/h5-9,12H,10-11H2,1-4H3,(H,23,24).

What are the key properties of 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 57255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).