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

C16H16N4O9S2 — CID 5482495

IUPAC(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C16H16N4O9S2/c1-8-13(16(24)20(8)31(26,27)28)17-15(23)14(12-3-2-4-30-12)18-29-7-9-5-10(21)11(22)6-19(9)25/h2-6,8,13,22,25H,7H2,1H3,(H,17,23)(H,26,27,28)/b18-14-/t8-,13-/m0/s1
InChIKeyGLFCFOMAGGLHCZ-MHPRNXDDSA-N
MW472.46 g/mol
LogP-0.71
Rot. Bonds7

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

(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 5482495) has the molecular formula C16H16N4O9S2 and a molecular weight of 472.46 g/mol. Its IUPAC name is (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID5482495
Molecular FormulaC16H16N4O9S2
Molecular Weight472.46 g/mol
Exact Mass472.04
IUPAC Name(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C16H16N4O9S2/c1-8-13(16(24)20(8)31(26,27)28)17-15(23)14(12-3-2-4-30-12)18-29-7-9-5-10(21)11(22)6-19(9)25/h2-6,8,13,22,25H,7H2,1H3,(H,17,23)(H,26,27,28)/b18-14-/t8-,13-/m0/s1
InChIKeyGLFCFOMAGGLHCZ-MHPRNXDDSA-N
XLogP-0.71
TPSA187.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 5482495) is (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GLFCFOMAGGLHCZ-MHPRNXDDSA-N. The full InChI is InChI=1S/C16H16N4O9S2/c1-8-13(16(24)20(8)31(26,27)28)17-15(23)14(12-3-2-4-30-12)18-29-7-9-5-10(21)11(22)6-19(9)25/h2-6,8,13,22,25H,7H2,1H3,(H,17,23)(H,26,27,28)/b18-14-/t8-,13-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 472.46 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 5482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).