N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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)

C44H44N16O15P2S8 — CID 172959363

About N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 172959363) has the molecular formula C44H44N16O15P2S8 and a molecular weight of 1355.42 g/mol. Its IUPAC name is N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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: 172959363
• Molecular Formula: C44H44N16O15P2S8
• Molecular Weight: 1355.42 g/mol
• Exact Mass: 1354.04
• IUPAC Name: N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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: CCO/N=C(\C(N)=O)c1nsc(NP(=O)(O)OP(=O)(O)Nc2nc(/C(=N/OCC)C(N)=O)ns2)n1.C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)C[C@H]4SC3)n2)cc1.C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)C[C@H]4SC3)n2)cc1
• InChI: InChI=1S/2C16H13N3O3S3.C12H18N10O9P2S2/c2*1-18-4-2-9(3-5-18)10-7-24-16(17-10)25-11-8-23-13-6-12(20)19(13)14(11)15(21)22;1-3-29-17-5(7(13)23)9-15-11(34-21-9)19-32(25,26)31-33(27,28)20-12-16-10(22-35-12)6(8(14)24)18-30-4-2/h2*2-5,7,13H,6,8H2,1H3;3-4H2,1-2H3,(H2,13,23)(H2,14,24)(H2,15,19,21,25,26)(H2,16,20,22,27,28)/b;;17-5+,18-6+/t2*13-;/m11./s1
• InChIKey: XWWAOGNZMFOLPH-UNEPGMLESA-N
• XLogP: 1.57
• TPSA: 443.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.42
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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 N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 172959363) is N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 CCO/N=C(\C(N)=O)c1nsc(NP(=O)(O)OP(=O)(O)Nc2nc(/C(=N/OCC)C(N)=O)ns2)n1.C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)C[C@H]4SC3)n2)cc1.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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 XWWAOGNZMFOLPH-UNEPGMLESA-N. The full InChI is InChI=1S/2C16H13N3O3S3.C12H18N10O9P2S2/c2*1-18-4-2-9(3-5-18)10-7-24-16(17-10)25-11-8-23-13-6-12(20)19(13)14(11)15(21)22;1-3-29-17-5(7(13)23)9-15-11(34-21-9)19-32(25,26)31-33(27,28)20-12-16-10(22-35-12)6(8(14)24)18-30-4-2/h2*2-5,7,13H,6,8H2,1H3;3-4H2,1-2H3,(H2,13,23)(H2,14,24)(H2,15,19,21,25,26)(H2,16,20,22,27,28)/b;;17-5+,18-6+/t2*13-;/m11./s1.

What are the key properties of N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 1355.42 g/mol, XLogP of 1.57, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((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 172959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).