2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid

C14H18N4O8S2 — CID 172924284

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid (PubChem CID 172924284) has the molecular formula C14H18N4O8S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid
• PubChem CID: 172924284
• Molecular Formula: C14H18N4O8S2
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.06
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(C)(=O)=O
• InChI: InChI=1S/C14H18N4O8S2/c1-14(2)7(12(22)18(14)26-28(3,23)24)4-9(19)11(17-25-5-10(20)21)8-6-27-13(15)16-8/h6-7H,4-5H2,1-3H3,(H2,15,16)(H,20,21)/b17-11-/t7-/m1/s1
• InChIKey: LMCYTVQTFUBSLQ-MTVKMYBJSA-N
• XLogP: -0.38
• TPSA: 178.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid (CID 172924284) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid is CC1(C)[C@H](CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(C)(=O)=O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid?

The InChIKey is LMCYTVQTFUBSLQ-MTVKMYBJSA-N. The full InChI is InChI=1S/C14H18N4O8S2/c1-14(2)7(12(22)18(14)26-28(3,23)24)4-9(19)11(17-25-5-10(20)21)8-6-27-13(15)16-8/h6-7H,4-5H2,1-3H3,(H2,15,16)(H,20,21)/b17-11-/t7-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid has a molecular weight of 434.45 g/mol, XLogP of -0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid is sourced from PubChem (CID 172924284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).