3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid

C22H24N2O9S — CID 75534965

About 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid (PubChem CID 75534965) has the molecular formula C22H24N2O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
• PubChem CID: 75534965
• Molecular Formula: C22H24N2O9S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.12
• IUPAC Name: 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
• SMILES: [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OC3OC(C(=O)O)C(O)C(O)C3O)s2)ccc1OCC(C)C
• InChI: InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-6-5-11(7-12(13)23-4)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h5-7,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)
• InChIKey: JJPGNJDVXBPHHC-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 160.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid (CID 75534965) is 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OC3OC(C(=O)O)C(O)C(O)C3O)s2)ccc1OCC(C)C.

What is the InChIKey of 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid?

The InChIKey is JJPGNJDVXBPHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-6-5-11(7-12(13)23-4)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h5-7,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29).

What are the key properties of 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid has a molecular weight of 492.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 75534965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).