3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C19H13NO6S2 — CID 27434125

About 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 27434125) has the molecular formula C19H13NO6S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 27434125
• Molecular Formula: C19H13NO6S2
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.02
• IUPAC Name: 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)COc1cccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1
• InChI: InChI=1S/C19H13NO6S2/c21-16(22)10-26-14-6-1-3-11(7-14)8-15-17(23)20(19(27)28-15)13-5-2-4-12(9-13)18(24)25/h1-9H,10H2,(H,21,22)(H,24,25)/b15-8-
• InChIKey: XGOSDGOXCFCMGN-NVNXTCNLSA-N
• XLogP: 3.25
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.25
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-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 27434125) is 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)COc1cccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1.

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

The InChIKey is XGOSDGOXCFCMGN-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H13NO6S2/c21-16(22)10-26-14-6-1-3-11(7-14)8-15-17(23)20(19(27)28-15)13-5-2-4-12(9-13)18(24)25/h1-9H,10H2,(H,21,22)(H,24,25)/b15-8-.

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

3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 27434125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).