2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid

C23H22N8O14S — CID 170340949

About 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid

2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid (PubChem CID 170340949) has the molecular formula C23H22N8O14S and a molecular weight of 666.54 g/mol. Its IUPAC name is 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid
• PubChem CID: 170340949
• Molecular Formula: C23H22N8O14S
• Molecular Weight: 666.54 g/mol
• Exact Mass: 666.10
• IUPAC Name: 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)CC(n3c(=O)n4cc(O)c(O)cn4c3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C23H22N8O14S/c1-22(2,17(37)38)45-27-13(9-7-46-19(24)26-9)14(34)25-8-6-43-31(15(8)35)23(18(39)40)3-10(16(36)44-23)30-20(41)28-4-11(32)12(33)5-29(28)21(30)42/h4-5,7-8,10,32-33H,3,6H2,1-2H3,(H2,24,26)(H,25,34)(H,37,38)(H,39,40)/b27-13-/t8-,10?,23?/m0/s1
• InChIKey: KFKBKCNZUJDBOO-APWFWLAXSA-N
• XLogP: -3.18
• TPSA: 308.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid?

The IUPAC name of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid (CID 170340949) is 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid.

What is the SMILES notation for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid?

The canonical SMILES for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)CC(n3c(=O)n4cc(O)c(O)cn4c3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid?

The InChIKey is KFKBKCNZUJDBOO-APWFWLAXSA-N. The full InChI is InChI=1S/C23H22N8O14S/c1-22(2,17(37)38)45-27-13(9-7-46-19(24)26-9)14(34)25-8-6-43-31(15(8)35)23(18(39)40)3-10(16(36)44-23)30-20(41)28-4-11(32)12(33)5-29(28)21(30)42/h4-5,7-8,10,32-33H,3,6H2,1-2H3,(H2,24,26)(H,25,34)(H,37,38)(H,39,40)/b27-13-/t8-,10?,23?/m0/s1.

What are the key properties of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid?

2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 666.54 g/mol, XLogP of -3.18, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(6,7-dihydroxy-1,3-dioxo-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 170340949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).