4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

C22H21NO6S2 — CID 6206475

About 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (PubChem CID 6206475) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
• PubChem CID: 6206475
• Molecular Formula: C22H21NO6S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.08
• IUPAC Name: 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
• SMILES: CCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H21NO6S2/c1-3-4-9-29-17-8-5-13(10-18(17)28-2)11-19-20(25)23(22(30)31-19)14-6-7-15(21(26)27)16(24)12-14/h5-8,10-12,24H,3-4,9H2,1-2H3,(H,26,27)/b19-11-
• InChIKey: PXZHIIBOHFNPKS-ODLFYWEKSA-N
• XLogP: 4.68
• TPSA: 96.30 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	459.55
LogP ≤ 5	4.68
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': 'Aliphatic_long_chain', '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 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (CID 6206475) is 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is CCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1OC.

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

The InChIKey is PXZHIIBOHFNPKS-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-3-4-9-29-17-8-5-13(10-18(17)28-2)11-19-20(25)23(22(30)31-19)14-6-7-15(21(26)27)16(24)12-14/h5-8,10-12,24H,3-4,9H2,1-2H3,(H,26,27)/b19-11-.

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

4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6206475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).