N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H22N8O11P2S4 — CID 172954307

About N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172954307) has the molecular formula C22H22N8O11P2S4 and a molecular weight of 764.68 g/mol. Its IUPAC name is N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172954307
• Molecular Formula: C22H22N8O11P2S4
• Molecular Weight: 764.68 g/mol
• Exact Mass: 763.98
• IUPAC Name: N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CO/N=C(\C(N)=O)c1nsc(NP(=O)(O)OP(=O)(O)O)n1.C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)C[C@H]4SC3)n2)cc1
• InChI: InChI=1S/C16H13N3O3S3.C6H9N5O8P2S/c1-18-4-2-9(3-5-18)10-7-24-16(17-10)25-11-8-23-13-6-12(20)19(13)14(11)15(21)22;1-2-18-9-3(4(7)12)5-8-6(22-11-5)10-20(13,14)19-21(15,16)17/h2-5,7,13H,6,8H2,1H3;2H,1H2,(H2,7,12)(H2,15,16,17)(H2,8,10,11,13,14)/b;9-3+/t13-;/m1./s1
• InChIKey: ZCXMIFPNXMNGPT-BPFJKDADSA-N
• XLogP: 0.50
• TPSA: 283.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.68
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172954307) is N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CO/N=C(\C(N)=O)c1nsc(NP(=O)(O)OP(=O)(O)O)n1.C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)C[C@H]4SC3)n2)cc1.

What is the InChIKey of N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZCXMIFPNXMNGPT-BPFJKDADSA-N. The full InChI is InChI=1S/C16H13N3O3S3.C6H9N5O8P2S/c1-18-4-2-9(3-5-18)10-7-24-16(17-10)25-11-8-23-13-6-12(20)19(13)14(11)15(21)22;1-2-18-9-3(4(7)12)5-8-6(22-11-5)10-20(13,14)19-21(15,16)17/h2-5,7,13H,6,8H2,1H3;2H,1H2,(H2,7,12)(H2,15,16,17)(H2,8,10,11,13,14)/b;9-3+/t13-;/m1./s1.

What are the key properties of N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 764.68 g/mol, XLogP of 0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-C-carbamoyl-N-ethenoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-phosphonooxyphosphonamidic acid;(6R)-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172954307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).