sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C34H35N4NaO6S2 — CID 162231521

About sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 162231521) has the molecular formula C34H35N4NaO6S2 and a molecular weight of 682.80 g/mol. Its IUPAC name is sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 162231521
• Molecular Formula: C34H35N4NaO6S2
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.19
• IUPAC Name: sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)s2)ccc1OCC(C)C.[C-]#[N+]c1cc(-c2nc(C)c(C(=O)[O-])s2)ccc1OCC(C)C.[Na+]
• InChI: InChI=1S/C18H20N2O3S.C16H16N2O3S.Na/c1-6-22-18(21)16-12(4)20-17(24-16)13-7-8-15(14(9-13)19-5)23-10-11(2)3;1-9(2)8-21-13-6-5-11(7-12(13)17-4)15-18-10(3)14(22-15)16(19)20;/h7-9,11H,6,10H2,1-4H3;5-7,9H,8H2,1-3H3,(H,19,20);/q;;+1/p-1
• InChIKey: ZVMMVAVSDHLRFR-UHFFFAOYSA-M
• XLogP: 4.95
• TPSA: 119.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
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 sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 162231521) is sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)s2)ccc1OCC(C)C.[C-]#[N+]c1cc(-c2nc(C)c(C(=O)[O-])s2)ccc1OCC(C)C.[Na+].

What is the InChIKey of sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZVMMVAVSDHLRFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N2O3S.C16H16N2O3S.Na/c1-6-22-18(21)16-12(4)20-17(24-16)13-7-8-15(14(9-13)19-5)23-10-11(2)3;1-9(2)8-21-13-6-5-11(7-12(13)17-4)15-18-10(3)14(22-15)16(19)20;/h7-9,11H,6,10H2,1-4H3;5-7,9H,8H2,1-3H3,(H,19,20);/q;;+1/p-1.

What are the key properties of sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 682.80 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162231521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).