(3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid

C19H18ClN5O9S2 — CID 173396339

About (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid

(3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid (PubChem CID 173396339) has the molecular formula C19H18ClN5O9S2 and a molecular weight of 559.97 g/mol. Its IUPAC name is (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
• PubChem CID: 173396339
• Molecular Formula: C19H18ClN5O9S2
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.02
• IUPAC Name: (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@@]1(OC(C)=O)C(=O)N(S(=O)(=O)O)[C@@H]1c1ccccc1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C19H18ClN5O9S2/c1-10(26)34-19(15(11-6-4-3-5-7-11)25(17(19)29)36(30,31)32)23-16(28)14(24-33-2)12-9-35-18(21-12)22-13(27)8-20/h3-7,9,15H,8H2,1-2H3,(H,23,28)(H,21,22,27)(H,30,31,32)/t15-,19+/m1/s1
• InChIKey: KKLOSJAIANFPBB-BEFAXECRSA-N
• XLogP: 0.43
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid?

The IUPAC name of (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid (CID 173396339) is (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid.

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

The canonical SMILES for (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@]1(OC(C)=O)C(=O)N(S(=O)(=O)O)[C@@H]1c1ccccc1)c1csc(NC(=O)CCl)n1.

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

The InChIKey is KKLOSJAIANFPBB-BEFAXECRSA-N. The full InChI is InChI=1S/C19H18ClN5O9S2/c1-10(26)34-19(15(11-6-4-3-5-7-11)25(17(19)29)36(30,31)32)23-16(28)14(24-33-2)12-9-35-18(21-12)22-13(27)8-20/h3-7,9,15H,8H2,1-2H3,(H,23,28)(H,21,22,27)(H,30,31,32)/t15-,19+/m1/s1.

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

(3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid has a molecular weight of 559.97 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-acetyloxy-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid is sourced from PubChem (CID 173396339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).