methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate

C16H20N6O5S2 — CID 138857345

About methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 138857345) has the molecular formula C16H20N6O5S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 138857345
• Molecular Formula: C16H20N6O5S2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.09
• IUPAC Name: methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CNC(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C16H20N6O5S2/c1-16(2,3)27-15(25)18-5-10-19-8(6-28-10)12(23)11(21-22-17)13-20-9(7-29-13)14(24)26-4/h6-7,11-12,23H,5H2,1-4H3,(H,18,25)
• InChIKey: OXKVSZXHTRYEIR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 159.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate (CID 138857345) is methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CNC(=O)OC(C)(C)C)n2)n1.

What is the InChIKey of methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The InChIKey is OXKVSZXHTRYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5S2/c1-16(2,3)27-15(25)18-5-10-19-8(6-28-10)12(23)11(21-22-17)13-20-9(7-29-13)14(24)26-4/h6-7,11-12,23H,5H2,1-4H3,(H,18,25).

What are the key properties of methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-azido-2-hydroxy-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 138857345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).