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

C23H23ClN6O10S — CID 14230744

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

methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 14230744) has the molecular formula C23H23ClN6O10S and a molecular weight of 610.99 g/mol. Its IUPAC name is methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• PubChem CID: 14230744
• Molecular Formula: C23H23ClN6O10S
• Molecular Weight: 610.99 g/mol
• Exact Mass: 610.09
• IUPAC Name: methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• SMILES: COC(=O)C1NC(=O)C1NC(=O)/C(=N/OC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C23H23ClN6O10S/c1-23(2,21(35)39-9-11-4-6-12(7-5-11)30(36)37)40-29-15(13-10-41-22(25-13)26-14(31)8-24)18(32)27-16-17(20(34)38-3)28-19(16)33/h4-7,10,16-17H,8-9H2,1-3H3,(H,27,32)(H,28,33)(H,25,26,31)/b29-15+
• InChIKey: WJQASPHAVWFWJS-WKULSOCRSA-N
• XLogP: 0.63
• TPSA: 217.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The IUPAC name of methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 14230744) is methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

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

The canonical SMILES for methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)C1NC(=O)C1NC(=O)/C(=N/OC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(=O)CCl)n1.

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

The InChIKey is WJQASPHAVWFWJS-WKULSOCRSA-N. The full InChI is InChI=1S/C23H23ClN6O10S/c1-23(2,21(35)39-9-11-4-6-12(7-5-11)30(36)37)40-29-15(13-10-41-22(25-13)26-14(31)8-24)18(32)27-16-17(20(34)38-3)28-19(16)33/h4-7,10,16-17H,8-9H2,1-3H3,(H,27,32)(H,28,33)(H,25,26,31)/b29-15+.

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

methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 610.99 g/mol, XLogP of 0.63, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).