1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

C23H25N7O7S2 — CID 88712789

About 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (PubChem CID 88712789) has the molecular formula C23H25N7O7S2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
• PubChem CID: 88712789
• Molecular Formula: C23H25N7O7S2
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.13
• IUPAC Name: 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C23H25N7O7S2/c1-4-36-21(35)23(2,3)37-27-14(16-26-22(24)39-28-16)17(31)25-15-18(32)30-10-12(11-38-19(15)30)9-29-7-5-13(6-8-29)20(33)34/h5-8,10,15,19H,4,9,11H2,1-3H3,(H3-,24,25,26,28,31,33,34)/t15?,19-/m0/s1
• InChIKey: NHVSGWLTPMVWSR-FUBQLUNQSA-N
• XLogP: -1.18
• TPSA: 193.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

The IUPAC name of 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (CID 88712789) is 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.

What is the SMILES notation for 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

The canonical SMILES for 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is CCOC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12)c1nsc(N)n1.

What is the InChIKey of 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

The InChIKey is NHVSGWLTPMVWSR-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H25N7O7S2/c1-4-36-21(35)23(2,3)37-27-14(16-26-22(24)39-28-16)17(31)25-15-18(32)30-10-12(11-38-19(15)30)9-29-7-5-13(6-8-29)20(33)34/h5-8,10,15,19H,4,9,11H2,1-3H3,(H3-,24,25,26,28,31,33,34)/t15?,19-/m0/s1.

What are the key properties of 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate has a molecular weight of 575.63 g/mol, XLogP of -1.18, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 88712789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).