(6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H19ClN7O8PS2 — CID 88633056

About (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88633056) has the molecular formula C19H19ClN7O8PS2 and a molecular weight of 603.96 g/mol. Its IUPAC name is (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88633056
• Molecular Formula: C19H19ClN7O8PS2
• Molecular Weight: 603.96 g/mol
• Exact Mass: 603.02
• IUPAC Name: (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(Cl)c3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
• InChI: InChI=1S/C19H19ClN7O8PS2/c1-2-35-23-11(14-22-19(38-25-14)24-36(32,33)34)15(28)21-12-16(29)27-13(18(30)31)9(8-37-17(12)27)6-26-5-3-4-10(20)7-26/h3-5,7,12,17H,2,6,8H2,1H3,(H4-,21,22,24,25,28,30,31,32,33,34)/b23-11-/t12?,17-/m1/s1
• InChIKey: XPCRGNZEXPAFGC-IDZLUISYSA-N
• XLogP: -1.17
• TPSA: 210.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.96
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88633056) is (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(Cl)c3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.

What is the InChIKey of (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XPCRGNZEXPAFGC-IDZLUISYSA-N. The full InChI is InChI=1S/C19H19ClN7O8PS2/c1-2-35-23-11(14-22-19(38-25-14)24-36(32,33)34)15(28)21-12-16(29)27-13(18(30)31)9(8-37-17(12)27)6-26-5-3-4-10(20)7-26/h3-5,7,12,17H,2,6,8H2,1H3,(H4-,21,22,24,25,28,30,31,32,33,34)/b23-11-/t12?,17-/m1/s1.

What are the key properties of (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 603.96 g/mol, XLogP of -1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88633056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).