3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid

C16H20N6O9S2 — CID 123973236

About 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid

3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 123973236) has the molecular formula C16H20N6O9S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123973236
• Molecular Formula: C16H20N6O9S2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.07
• IUPAC Name: 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CC1(C)C(NC(=O)C(=NOCc2cc(=O)c(O)cn2O)C2CSC(N)=N2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H20N6O9S2/c1-16(2)12(14(26)22(16)33(28,29)30)19-13(25)11(8-6-32-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,8,12,24,27H,5-6H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30)
• InChIKey: NIDIWNZNCBZPTQ-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 226.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid (CID 123973236) is 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid is CC1(C)C(NC(=O)C(=NOCc2cc(=O)c(O)cn2O)C2CSC(N)=N2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is NIDIWNZNCBZPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O9S2/c1-16(2)12(14(26)22(16)33(28,29)30)19-13(25)11(8-6-32-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,8,12,24,27H,5-6H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30).

What are the key properties of 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid?

3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 504.50 g/mol, XLogP of -2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123973236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).