disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C16H18N6Na2O10S — CID 88649790

About disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88649790) has the molecular formula C16H18N6Na2O10S and a molecular weight of 532.40 g/mol. Its IUPAC name is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88649790
• Molecular Formula: C16H18N6Na2O10S
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.06
• IUPAC Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@@H]1COC(N)=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H20N6O10S.2Na/c1-16(2,13(27)28)32-21-9(6-5-33-14(17)19-6)11(25)20-10-7(3-30-15(18)29)22(12(10)26)31-4-8(23)24;;/h5,7,10H,3-4H2,1-2H3,(H2,17,19)(H2,18,29)(H,20,25)(H,23,24)(H,27,28);;/q;2*+1/p-2/b21-9-;;/t7-,10-;;/m1../s1
• InChIKey: QTFFTJRZYLRTOK-XDFNQKFGSA-L
• XLogP: -10.55
• TPSA: 251.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	-10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 88649790) is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]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-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@@H]1COC(N)=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-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is QTFFTJRZYLRTOK-XDFNQKFGSA-L. The full InChI is InChI=1S/C16H20N6O10S.2Na/c1-16(2,13(27)28)32-21-9(6-5-33-14(17)19-6)11(25)20-10-7(3-30-15(18)29)22(12(10)26)31-4-8(23)24;;/h5,7,10H,3-4H2,1-2H3,(H2,17,19)(H2,18,29)(H,20,25)(H,23,24)(H,27,28);;/q;2*+1/p-2/b21-9-;;/t7-,10-;;/m1../s1.

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

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 532.40 g/mol, XLogP of -10.55, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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,3R)-2-(carbamoyloxymethyl)-1-(carboxylatomethoxy)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88649790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).