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

C13H14ClN5O9S2 — CID 88629207

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

(2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 88629207) has the molecular formula C13H14ClN5O9S2 and a molecular weight of 483.87 g/mol. Its IUPAC name is (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88629207
• Molecular Formula: C13H14ClN5O9S2
• Molecular Weight: 483.87 g/mol
• Exact Mass: 482.99
• IUPAC Name: (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1OC(C)=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C13H14ClN5O9S2/c1-5(20)28-12-9(11(23)19(12)30(24,25)26)17-10(22)8(18-27-2)6-4-29-13(15-6)16-7(21)3-14/h4,9,12H,3H2,1-2H3,(H,17,22)(H,15,16,21)(H,24,25,26)/b18-8-/t9-,12+/m1/s1
• InChIKey: OAAJAFQDWSICIN-BHHKJQIPSA-N
• XLogP: -1.31
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.87
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 88629207) is (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1OC(C)=O)c1csc(NC(=O)CCl)n1.

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

The InChIKey is OAAJAFQDWSICIN-BHHKJQIPSA-N. The full InChI is InChI=1S/C13H14ClN5O9S2/c1-5(20)28-12-9(11(23)19(12)30(24,25)26)17-10(22)8(18-27-2)6-4-29-13(15-6)16-7(21)3-14/h4,9,12H,3H2,1-2H3,(H,17,22)(H,15,16,21)(H,24,25,26)/b18-8-/t9-,12+/m1/s1.

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

(2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 483.87 g/mol, XLogP of -1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88629207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).