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

C21H27N3O4S — CID 155771492

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

2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155771492) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 155771492
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCCN(C)CCO)s2)ccc1OCC(C)C
• InChI: InChI=1S/C21H27N3O4S/c1-14(2)13-28-18-7-6-16(12-17(18)22-4)20-23-15(3)19(29-20)21(26)27-11-9-24(5)8-10-25/h6-7,12,14,25H,8-11,13H2,1-3,5H3
• InChIKey: AWNARGKGDDFGQD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 76.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 155771492) is 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

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

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

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

The InChIKey is AWNARGKGDDFGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(2)13-28-18-7-6-16(12-17(18)22-4)20-23-15(3)19(29-20)21(26)27-11-9-24(5)8-10-25/h6-7,12,14,25H,8-11,13H2,1-3,5H3.

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

2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155771492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).