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

C15H15ClN8O6S — CID 173430997

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

methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate (PubChem CID 173430997) has the molecular formula C15H15ClN8O6S and a molecular weight of 470.86 g/mol. Its IUPAC name is methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
• PubChem CID: 173430997
• Molecular Formula: C15H15ClN8O6S
• Molecular Weight: 470.86 g/mol
• Exact Mass: 470.05
• IUPAC Name: methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N[C@@H]1n1cc(C(=O)OC)nn1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H15ClN8O6S/c1-29-14(28)6-4-24(23-21-6)11-10(13(27)20-11)19-12(26)9(22-30-2)7-5-31-15(17-7)18-8(25)3-16/h4-5,10-11H,3H2,1-2H3,(H,19,26)(H,20,27)(H,17,18,25)/t10-,11+/m0/s1
• InChIKey: MXLTZPGYEHFNHS-WDEREUQCSA-N
• XLogP: -1.14
• TPSA: 178.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.86
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate (CID 173430997) is methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate.

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

The canonical SMILES for methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N[C@@H]1n1cc(C(=O)OC)nn1)c1csc(NC(=O)CCl)n1.

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

The InChIKey is MXLTZPGYEHFNHS-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15ClN8O6S/c1-29-14(28)6-4-24(23-21-6)11-10(13(27)20-11)19-12(26)9(22-30-2)7-5-31-15(17-7)18-8(25)3-16/h4-5,10-11H,3H2,1-2H3,(H,19,26)(H,20,27)(H,17,18,25)/t10-,11+/m0/s1.

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

methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate has a molecular weight of 470.86 g/mol, XLogP of -1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 173430997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).