(2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C16H18N4O8S2 — CID 123215997

About (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 123215997) has the molecular formula C16H18N4O8S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123215997
• Molecular Formula: C16H18N4O8S2
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.06
• IUPAC Name: (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@H]1[C@H](/N=C/C(NOCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H18N4O8S2/c1-9-15(16(23)20(9)30(25,26)27)17-6-11(14-3-2-4-29-14)18-28-8-10-5-12(21)13(22)7-19(10)24/h2-7,9,11,15,18,22,24H,8H2,1H3,(H,25,26,27)/b17-6+/t9-,11?,15-/m0/s1
• InChIKey: AOCKWRLILXSRKD-OOHGVOHXSA-N
• XLogP: 0.09
• TPSA: 170.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 123215997) is (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](/N=C/C(NOCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is AOCKWRLILXSRKD-OOHGVOHXSA-N. The full InChI is InChI=1S/C16H18N4O8S2/c1-9-15(16(23)20(9)30(25,26)27)17-6-11(14-3-2-4-29-14)18-28-8-10-5-12(21)13(22)7-19(10)24/h2-7,9,11,15,18,22,24H,8H2,1H3,(H,25,26,27)/b17-6+/t9-,11?,15-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 458.47 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyamino]-2-thiophen-2-ylethylidene]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123215997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).