1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

C20H19N7O7S2 — CID 88712845

About 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (PubChem CID 88712845) has the molecular formula C20H19N7O7S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
• PubChem CID: 88712845
• Molecular Formula: C20H19N7O7S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.08
• IUPAC Name: 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
• SMILES: COC(=O)CO/N=C(\C(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H19N7O7S2/c1-33-12(28)8-34-24-13(15-23-20(21)36-25-15)16(29)22-14-17(30)27-7-10(9-35-18(14)27)6-26-4-2-11(3-5-26)19(31)32/h2-5,7,14,18H,6,8-9H2,1H3,(H3-,21,22,23,25,29,31,32)/b24-13-/t14?,18-/m1/s1
• InChIKey: BSCUSCAODCWSAQ-PSNFNZHJSA-N
• XLogP: -2.35
• TPSA: 193.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	-2.35
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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (CID 88712845) is 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is COC(=O)CO/N=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-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

The InChIKey is BSCUSCAODCWSAQ-PSNFNZHJSA-N. The full InChI is InChI=1S/C20H19N7O7S2/c1-33-12(28)8-34-24-13(15-23-20(21)36-25-15)16(29)22-14-17(30)27-7-10(9-35-18(14)27)6-26-4-2-11(3-5-26)19(31)32/h2-5,7,14,18H,6,8-9H2,1H3,(H3-,21,22,23,25,29,31,32)/b24-13-/t14?,18-/m1/s1.

What are the key properties of 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?

1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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 533.55 g/mol, XLogP of -2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]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 88712845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).