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

C16H17ClN8O6S — CID 173410358

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

ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate (PubChem CID 173410358) has the molecular formula C16H17ClN8O6S and a molecular weight of 484.88 g/mol. Its IUPAC name is ethyl 3-[(2S,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: ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
• PubChem CID: 173410358
• Molecular Formula: C16H17ClN8O6S
• Molecular Weight: 484.88 g/mol
• Exact Mass: 484.07
• IUPAC Name: ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate
• SMILES: CCOC(=O)c1cnnn1[C@@H]1NC(=O)[C@H]1NC(=O)C(=NOC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C16H17ClN8O6S/c1-3-31-15(29)8-5-18-24-25(8)12-11(14(28)22-12)21-13(27)10(23-30-2)7-6-32-16(19-7)20-9(26)4-17/h5-6,11-12H,3-4H2,1-2H3,(H,21,27)(H,22,28)(H,19,20,26)/t11-,12-/m0/s1
• InChIKey: JGRZAFBJXSUWFC-RYUDHWBXSA-N
• XLogP: -0.75
• TPSA: 178.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.88
LogP ≤ 5	-0.75
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 ethyl 3-[(2S,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 ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate (CID 173410358) is ethyl 3-[(2S,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 ethyl 3-[(2S,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 ethyl 3-[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]triazole-4-carboxylate is CCOC(=O)c1cnnn1[C@@H]1NC(=O)[C@H]1NC(=O)C(=NOC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of ethyl 3-[(2S,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 JGRZAFBJXSUWFC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17ClN8O6S/c1-3-31-15(29)8-5-18-24-25(8)12-11(14(28)22-12)21-13(27)10(23-30-2)7-6-32-16(19-7)20-9(26)4-17/h5-6,11-12H,3-4H2,1-2H3,(H,21,27)(H,22,28)(H,19,20,26)/t11-,12-/m0/s1.

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

ethyl 3-[(2S,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 484.88 g/mol, XLogP of -0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S,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 173410358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).