disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C11H14N4Na2O8S2 — CID 172919093

About disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 172919093) has the molecular formula C11H14N4Na2O8S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172919093
• Molecular Formula: C11H14N4Na2O8S2
• Molecular Weight: 440.37 g/mol
• Exact Mass: 440.00
• IUPAC Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)NCC(O)S(=O)(=O)[O-])c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H16N4O8S2.2Na/c1-11(2,9(18)19)23-15-7(5-4-24-10(12)14-5)8(17)13-3-6(16)25(20,21)22;;/h4,6,16H,3H2,1-2H3,(H2,12,14)(H,13,17)(H,18,19)(H,20,21,22);;/q;2*+1/p-2/b15-7-
• InChIKey: INIUASGHNZLRRU-XRXZUQKVSA-L
• XLogP: -9.04
• TPSA: 207.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.37
LogP ≤ 5	-9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 172919093) is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)NCC(O)S(=O)(=O)[O-])c1csc(N)n1)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is INIUASGHNZLRRU-XRXZUQKVSA-L. The full InChI is InChI=1S/C11H16N4O8S2.2Na/c1-11(2,9(18)19)23-15-7(5-4-24-10(12)14-5)8(17)13-3-6(16)25(20,21)22;;/h4,6,16H,3H2,1-2H3,(H2,12,14)(H,13,17)(H,18,19)(H,20,21,22);;/q;2*+1/p-2/b15-7-;;.

What are the key properties of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 440.37 g/mol, XLogP of -9.04, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172919093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).