methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate

C14H16ClN5O6S — CID 54348552

About methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate

methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate (PubChem CID 54348552) has the molecular formula C14H16ClN5O6S and a molecular weight of 417.83 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate
• PubChem CID: 54348552
• Molecular Formula: C14H16ClN5O6S
• Molecular Weight: 417.83 g/mol
• Exact Mass: 417.05
• IUPAC Name: methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N[C@H]1CC(=O)OC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C14H16ClN5O6S/c1-25-9(22)3-6-10(12(23)16-6)19-13(24)11(20-26-2)7-5-27-14(17-7)18-8(21)4-15/h5-6,10H,3-4H2,1-2H3,(H,16,23)(H,19,24)(H,17,18,21)/t6-,10+/m0/s1
• InChIKey: UEANFLFICLOLKW-QUBYGPBYSA-N
• XLogP: -0.78
• TPSA: 148.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.83
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate (CID 54348552) is methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate is CON=C(C(=O)N[C@H]1C(=O)N[C@H]1CC(=O)OC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate?

The InChIKey is UEANFLFICLOLKW-QUBYGPBYSA-N. The full InChI is InChI=1S/C14H16ClN5O6S/c1-25-9(22)3-6-10(12(23)16-6)19-13(24)11(20-26-2)7-5-27-14(17-7)18-8(21)4-15/h5-6,10H,3-4H2,1-2H3,(H,16,23)(H,19,24)(H,17,18,21)/t6-,10+/m0/s1.

What are the key properties of methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate?

methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate has a molecular weight of 417.83 g/mol, XLogP of -0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate is sourced from PubChem (CID 54348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).