2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

C19H22N2O6S2 — CID 16631046

About 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (PubChem CID 16631046) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• PubChem CID: 16631046
• Molecular Formula: C19H22N2O6S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)NCC(=O)O)C2=O)ccc1O
• InChI: InChI=1S/C19H22N2O6S2/c1-27-14-9-12(6-7-13(14)22)10-15-18(26)21(19(28)29-15)8-4-2-3-5-16(23)20-11-17(24)25/h6-7,9-10,22H,2-5,8,11H2,1H3,(H,20,23)(H,24,25)/b15-10-
• InChIKey: VZICGLMBYNNOPC-GDNBJRDFSA-N
• XLogP: 2.36
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
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 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The IUPAC name of 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (CID 16631046) is 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

What is the SMILES notation for 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The canonical SMILES for 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)NCC(=O)O)C2=O)ccc1O.

What is the InChIKey of 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The InChIKey is VZICGLMBYNNOPC-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-27-14-9-12(6-7-13(14)22)10-15-18(26)21(19(28)29-15)8-4-2-3-5-16(23)20-11-17(24)25/h6-7,9-10,22H,2-5,8,11H2,1H3,(H,20,23)(H,24,25)/b15-10-.

What are the key properties of 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is sourced from PubChem (CID 16631046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).