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

C12H13ClN6O8S2 — CID 56991863

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

(2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 56991863) has the molecular formula C12H13ClN6O8S2 and a molecular weight of 468.86 g/mol. Its IUPAC name is (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 56991863
• Molecular Formula: C12H13ClN6O8S2
• Molecular Weight: 468.86 g/mol
• Exact Mass: 467.99
• IUPAC Name: (2R,3R)-2-carbamoyl-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)[C@H]1C(N)=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C12H13ClN6O8S2/c1-27-18-6(4-3-28-12(15-4)16-5(20)2-13)10(22)17-7-8(9(14)21)19(11(7)23)29(24,25)26/h3,7-8H,2H2,1H3,(H2,14,21)(H,17,22)(H,15,16,20)(H,24,25,26)/t7-,8-/m1/s1
• InChIKey: WZVAKJIGQZLJES-HTQZYQBOSA-N
• XLogP: -2.35
• TPSA: 210.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.86
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	4
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 (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 56991863) is (2R,3R)-2-carbamoyl-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 (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3R)-2-carbamoyl-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)[C@H]1C(N)=O)c1csc(NC(=O)CCl)n1.

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

The InChIKey is WZVAKJIGQZLJES-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13ClN6O8S2/c1-27-18-6(4-3-28-12(15-4)16-5(20)2-13)10(22)17-7-8(9(14)21)19(11(7)23)29(24,25)26/h3,7-8H,2H2,1H3,(H2,14,21)(H,17,22)(H,15,16,20)(H,24,25,26)/t7-,8-/m1/s1.

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

(2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 468.86 g/mol, XLogP of -2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 56991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).