(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

C23H23ClN6O13S2 — CID 158741355

About (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 158741355) has the molecular formula C23H23ClN6O13S2 and a molecular weight of 691.05 g/mol. Its IUPAC name is (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 158741355
• Molecular Formula: C23H23ClN6O13S2
• Molecular Weight: 691.05 g/mol
• Exact Mass: 690.05
• IUPAC Name: (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• SMILES: COC(=O)[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(NC(=O)CCl)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C23H23ClN6O13S2/c1-23(2,21(35)42-9-11-4-6-12(7-5-11)30(36)37)43-28-15(13-10-44-22(25-13)26-14(31)8-24)18(32)27-16-17(20(34)41-3)29(19(16)33)45(38,39)40/h4-7,10,16-17H,8-9H2,1-3H3,(H,27,32)(H,25,26,31)(H,38,39,40)/t16-,17+/m0/s1
• InChIKey: ZIOLNXBCYIISNN-DLBZAZTESA-N
• XLogP: 0.14
• TPSA: 263.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.05
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 158741355) is (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is COC(=O)[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(NC(=O)CCl)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZIOLNXBCYIISNN-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23ClN6O13S2/c1-23(2,21(35)42-9-11-4-6-12(7-5-11)30(36)37)43-28-15(13-10-44-22(25-13)26-14(31)8-24)18(32)27-16-17(20(34)41-3)29(19(16)33)45(38,39)40/h4-7,10,16-17H,8-9H2,1-3H3,(H,27,32)(H,25,26,31)(H,38,39,40)/t16-,17+/m0/s1.

What are the key properties of (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 691.05 g/mol, XLogP of 0.14, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 158741355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).