methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

C17H20ClN5O8S — CID 14230748

About methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 14230748) has the molecular formula C17H20ClN5O8S and a molecular weight of 489.89 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• PubChem CID: 14230748
• Molecular Formula: C17H20ClN5O8S
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.07
• IUPAC Name: methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C17H20ClN5O8S/c1-17(2,15(28)30-4)31-23-9(7-6-32-16(19-7)20-8(24)5-18)12(25)21-10-11(14(27)29-3)22-13(10)26/h6,10-11H,5H2,1-4H3,(H,21,25)(H,22,26)(H,19,20,24)/b23-9-/t10-,11-/m1/s1
• InChIKey: IHTBSZCZMGZDSY-PRLSCHEUSA-N
• XLogP: -0.85
• TPSA: 174.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The IUPAC name of methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 14230748) is methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The InChIKey is IHTBSZCZMGZDSY-PRLSCHEUSA-N. The full InChI is InChI=1S/C17H20ClN5O8S/c1-17(2,15(28)30-4)31-23-9(7-6-32-16(19-7)20-8(24)5-18)12(25)21-10-11(14(27)29-3)22-13(10)26/h6,10-11H,5H2,1-4H3,(H,21,25)(H,22,26)(H,19,20,24)/b23-9-/t10-,11-/m1/s1.

What are the key properties of methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 489.89 g/mol, XLogP of -0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14230748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).