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

C13H13ClN5NaO8S3 — CID 86740405

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

sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate (PubChem CID 86740405) has the molecular formula C13H13ClN5NaO8S3 and a molecular weight of 521.92 g/mol. Its IUPAC name is sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
• PubChem CID: 86740405
• Molecular Formula: C13H13ClN5NaO8S3
• Molecular Weight: 521.92 g/mol
• Exact Mass: 520.95
• IUPAC Name: sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1SC(C)=O)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C13H14ClN5O8S3.Na/c1-5(20)29-12-9(11(23)19(12)30(24,25)26)17-10(22)8(18-27-2)6-4-28-13(15-6)16-7(21)3-14;/h4,9,12H,3H2,1-2H3,(H,17,22)(H,15,16,21)(H,24,25,26);/q;+1/p-1/t9-,12-;/m1./s1
• InChIKey: DZQJCDDDRLYOQT-WYUVZMMLSA-M
• XLogP: -3.93
• TPSA: 187.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.92
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

Frequently Asked Questions

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

The IUPAC name of sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate (CID 86740405) is sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate.

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

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

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

The InChIKey is DZQJCDDDRLYOQT-WYUVZMMLSA-M. The full InChI is InChI=1S/C13H14ClN5O8S3.Na/c1-5(20)29-12-9(11(23)19(12)30(24,25)26)17-10(22)8(18-27-2)6-4-28-13(15-6)16-7(21)3-14;/h4,9,12H,3H2,1-2H3,(H,17,22)(H,15,16,21)(H,24,25,26);/q;+1/p-1/t9-,12-;/m1./s1.

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

sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate has a molecular weight of 521.92 g/mol, XLogP of -3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 86740405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).