disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate

C13H13N5Na2O8S — CID 88649775

About disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate (PubChem CID 88649775) has the molecular formula C13H13N5Na2O8S and a molecular weight of 445.32 g/mol. Its IUPAC name is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
• PubChem CID: 88649775
• Molecular Formula: C13H13N5Na2O8S
• Molecular Weight: 445.32 g/mol
• Exact Mass: 445.03
• IUPAC Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1OCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C13H15N5O8S.2Na/c1-5-9(12(24)18(5)26-3-8(21)22)16-11(23)10(17-25-2-7(19)20)6-4-27-13(14)15-6;;/h4-5,9H,2-3H2,1H3,(H2,14,15)(H,16,23)(H,19,20)(H,21,22);;/q;2*+1/p-2/b17-10-;;/t5-,9-;;/m0../s1
• InChIKey: MGHUNOZEPCIYPE-BXIZSAIJSA-L
• XLogP: -10.40
• TPSA: 199.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.32
LogP ≤ 5	-10.40
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate (CID 88649775) is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate.

What is the SMILES notation for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The canonical SMILES for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate is C[C@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1OCC(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The InChIKey is MGHUNOZEPCIYPE-BXIZSAIJSA-L. The full InChI is InChI=1S/C13H15N5O8S.2Na/c1-5-9(12(24)18(5)26-3-8(21)22)16-11(23)10(17-25-2-7(19)20)6-4-27-13(14)15-6;;/h4-5,9H,2-3H2,1H3,(H2,14,15)(H,16,23)(H,19,20)(H,21,22);;/q;2*+1/p-2/b17-10-;;/t5-,9-;;/m0../s1.

What are the key properties of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate has a molecular weight of 445.32 g/mol, XLogP of -10.40, 9 rotatable bonds, 2 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-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 88649775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).