(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid

C16H24N4O7S2 — CID 19746669

About (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid

(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid (PubChem CID 19746669) has the molecular formula C16H24N4O7S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
• PubChem CID: 19746669
• Molecular Formula: C16H24N4O7S2
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.11
• IUPAC Name: (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
• SMILES: CSC(O/N=C(\C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N4O7S2/c1-15(2,3)25-11(23)12(28-7)27-19-8(10(21)22)9-17-13(29-20-9)18-14(24)26-16(4,5)6/h12H,1-7H3,(H,21,22)(H,17,18,20,24)/b19-8-
• InChIKey: XAPDXPGEDOQDBA-UWVJOHFNSA-N
• XLogP: 2.72
• TPSA: 149.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid?

The IUPAC name of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid (CID 19746669) is (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid.

What is the SMILES notation for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid?

The canonical SMILES for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid is CSC(O/N=C(\C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C.

What is the InChIKey of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid?

The InChIKey is XAPDXPGEDOQDBA-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H24N4O7S2/c1-15(2,3)25-11(23)12(28-7)27-19-8(10(21)22)9-17-13(29-20-9)18-14(24)26-16(4,5)6/h12H,1-7H3,(H,21,22)(H,17,18,20,24)/b19-8-.

What are the key properties of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid?

(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid has a molecular weight of 448.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid is sourced from PubChem (CID 19746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).