sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate

C12H12Cl2N5NaO7S2 — CID 173396583

About sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate

sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate (PubChem CID 173396583) has the molecular formula C12H12Cl2N5NaO7S2 and a molecular weight of 496.29 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate
• PubChem CID: 173396583
• Molecular Formula: C12H12Cl2N5NaO7S2
• Molecular Weight: 496.29 g/mol
• Exact Mass: 494.95
• IUPAC Name: sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CCl)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C12H13Cl2N5O7S2.Na/c1-26-18-8(5-4-27-12(15-5)16-7(20)3-14)10(21)17-9-6(2-13)19(11(9)22)28(23,24)25;/h4,6,9H,2-3H2,1H3,(H,17,21)(H,15,16,20)(H,23,24,25);/q;+1/p-1/t6-,9+;/m1./s1
• InChIKey: QBYAUIFYTAHPHK-VNUWRVCDSA-M
• XLogP: -3.93
• TPSA: 170.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.29
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

Frequently Asked Questions

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

The IUPAC name of sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate (CID 173396583) is sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate.

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

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

What is the InChIKey of sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate?

The InChIKey is QBYAUIFYTAHPHK-VNUWRVCDSA-M. The full InChI is InChI=1S/C12H13Cl2N5O7S2.Na/c1-26-18-8(5-4-27-12(15-5)16-7(20)3-14)10(21)17-9-6(2-13)19(11(9)22)28(23,24)25;/h4,6,9H,2-3H2,1H3,(H,17,21)(H,15,16,20)(H,23,24,25);/q;+1/p-1/t6-,9+;/m1./s1.

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

sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate has a molecular weight of 496.29 g/mol, XLogP of -3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 173396583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).