2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate

C22H19N2O7S2- — CID 54717643

About 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate

2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate (PubChem CID 54717643) has the molecular formula C22H19N2O7S2- and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate.

Molecular Properties

• Compound Name: 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate
• PubChem CID: 54717643
• Molecular Formula: C22H19N2O7S2-
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.06
• IUPAC Name: 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)c([O-])c3)C2=O)cc1OC
• InChI: InChI=1S/C22H20N2O7S2/c1-30-16-6-3-12(9-17(16)31-2)10-18-20(27)24(22(32)33-18)8-7-19(26)23-13-4-5-14(21(28)29)15(25)11-13/h3-6,9-11,25H,7-8H2,1-2H3,(H,23,26)(H,28,29)/p-1/b18-10-
• InChIKey: WDJZIUOLNKYCCU-ZDLGFXPLSA-M
• XLogP: 2.71
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The IUPAC name of 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate (CID 54717643) is 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate.

What is the SMILES notation for 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The canonical SMILES for 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate is COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)c([O-])c3)C2=O)cc1OC.

What is the InChIKey of 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

The InChIKey is WDJZIUOLNKYCCU-ZDLGFXPLSA-M. The full InChI is InChI=1S/C22H20N2O7S2/c1-30-16-6-3-12(9-17(16)31-2)10-18-20(27)24(22(32)33-18)8-7-19(26)23-13-4-5-14(21(28)29)15(25)11-13/h3-6,9-11,25H,7-8H2,1-2H3,(H,23,26)(H,28,29)/p-1/b18-10-.

What are the key properties of 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate?

2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate has a molecular weight of 487.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate is sourced from PubChem (CID 54717643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).