(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C11H11ClN8O7S2 — CID 57207217

About (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 57207217) has the molecular formula C11H11ClN8O7S2 and a molecular weight of 466.85 g/mol. Its IUPAC name is (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57207217
• Molecular Formula: C11H11ClN8O7S2
• Molecular Weight: 466.85 g/mol
• Exact Mass: 465.99
• IUPAC Name: (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C11H11ClN8O7S2/c1-27-18-6(4-3-28-11(14-4)15-5(21)2-12)9(22)16-7-8(17-19-13)20(10(7)23)29(24,25)26/h3,7-8H,2H2,1H3,(H,16,22)(H,14,15,21)(H,24,25,26)/t7-,8?/m0/s1
• InChIKey: LBSIDEQPWJQXLA-JAMMHHFISA-N
• XLogP: -0.56
• TPSA: 216.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 57207217) is (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(NC(=O)CCl)n1.

What is the InChIKey of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is LBSIDEQPWJQXLA-JAMMHHFISA-N. The full InChI is InChI=1S/C11H11ClN8O7S2/c1-27-18-6(4-3-28-11(14-4)15-5(21)2-12)9(22)16-7-8(17-19-13)20(10(7)23)29(24,25)26/h3,7-8H,2H2,1H3,(H,16,22)(H,14,15,21)(H,24,25,26)/t7-,8?/m0/s1.

What are the key properties of (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 466.85 g/mol, XLogP of -0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57207217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).