disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C36H38N12Na2O18S4 — CID 173433841

About disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173433841) has the molecular formula C36H38N12Na2O18S4 and a molecular weight of 1101.01 g/mol. Its IUPAC name is disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173433841
• Molecular Formula: C36H38N12Na2O18S4
• Molecular Weight: 1101.01 g/mol
• Exact Mass: 1100.11
• IUPAC Name: disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: CC(=O)OC(NC(=O)/C(=N\OC(C)(C)C(=O)O)c1nsc(N)n1)[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12.CC(=O)OC(NC(=O)/C(=N\OC(C)(C)C(=O)O)c1nsc(N)n1)[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12.[Na+].[Na+]
• InChI: InChI=1S/2C18H20N6O9S2.2Na/c2*1-6(25)32-12(8-13(27)24-7(15(28)29)4-5-34-14(8)24)21-11(26)9(10-20-17(19)35-23-10)22-33-18(2,3)16(30)31;;/h2*4,8,12,14H,5H2,1-3H3,(H,21,26)(H,28,29)(H,30,31)(H2,19,20,23);;/q;;2*+1/p-2/b2*22-9-;;/t2*8-,12?,14-;;/m00../s1
• InChIKey: QOTLUQSPQYGGMC-GTVLLQQBSA-L
• XLogP: -10.24
• TPSA: 453.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.01
LogP ≤ 5	-10.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173433841) is disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is CC(=O)OC(NC(=O)/C(=N\OC(C)(C)C(=O)O)c1nsc(N)n1)[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12.CC(=O)OC(NC(=O)/C(=N\OC(C)(C)C(=O)O)c1nsc(N)n1)[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12.[Na+].[Na+].

What is the InChIKey of disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is QOTLUQSPQYGGMC-GTVLLQQBSA-L. The full InChI is InChI=1S/2C18H20N6O9S2.2Na/c2*1-6(25)32-12(8-13(27)24-7(15(28)29)4-5-34-14(8)24)21-11(26)9(10-20-17(19)35-23-10)22-33-18(2,3)16(30)31;;/h2*4,8,12,14H,5H2,1-3H3,(H,21,26)(H,28,29)(H,30,31)(H2,19,20,23);;/q;;2*+1/p-2/b2*22-9-;;/t2*8-,12?,14-;;/m00../s1.

What are the key properties of disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1101.01 g/mol, XLogP of -10.24, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173433841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).