3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C22H19ClN2O5S2 — CID 2111418

About 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2111418) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 2111418
• Molecular Formula: C22H19ClN2O5S2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.04
• IUPAC Name: 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl
• InChI: InChI=1S/C22H19ClN2O5S2/c1-13-5-6-15(11-17(13)23)24-19(26)12-30-16-4-2-3-14(9-16)10-18-21(29)25(22(31)32-18)8-7-20(27)28/h2-6,9-11H,7-8,12H2,1H3,(H,24,26)(H,27,28)/b18-10-
• InChIKey: ZLVCOPFHJMETEQ-ZDLGFXPLSA-N
• XLogP: 4.34
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 2111418) is 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl.

What is the InChIKey of 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is ZLVCOPFHJMETEQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-13-5-6-15(11-17(13)23)24-19(26)12-30-16-4-2-3-14(9-16)10-18-21(29)25(22(31)32-18)8-7-20(27)28/h2-6,9-11H,7-8,12H2,1H3,(H,24,26)(H,27,28)/b18-10-.

What are the key properties of 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 490.99 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2111418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).