7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride

C68H86ClIN20O15S4 — CID 172974059

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride (PubChem CID 172974059) has the molecular formula C68H86ClIN20O15S4 and a molecular weight of 1714.19 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride
• PubChem CID: 172974059
• Molecular Formula: C68H86ClIN20O15S4
• Molecular Weight: 1714.19 g/mol
• Exact Mass: 1712.42
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride
• SMILES: CCNCCCn1cnc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OCC)c3nsc(N)n3)C2SC1.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ncn4CCCN(CC)C(=O)OC(C)(C)C)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.Cl.[I-]
• InChI: InChI=1S/C43H54N10O10S2.C25H30N10O5S2.ClH.HI/c1-10-50(41(58)63-43(6,7)8)20-13-21-52-25-44-34-29(52)14-12-19-51(34)22-27-24-64-37-31(36(55)53(37)32(27)38(56)60-23-26-15-17-28(59-9)18-16-26)45-35(54)30(48-61-11-2)33-46-39(65-49-33)47-40(57)62-42(3,4)5;1-3-27-8-6-10-34-13-28-20-15(34)7-5-9-33(20)11-14-12-41-23-17(22(37)35(23)18(14)24(38)39)29-21(36)16(31-40-4-2)19-30-25(26)42-32-19;;/h12,14-19,25,31,37H,10-11,13,20-24H2,1-9H3,(H-,45,46,47,49,54,57);5,7,9,13,17,23,27H,3-4,6,8,10-12H2,1-2H3,(H3-,26,29,30,32,36,38,39);2*1H/b48-30-;31-16-
• InChIKey: SLFPJONTSWLHJS-RFWQZBLVSA-N
• XLogP: 1.04
• TPSA: 418.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1714.19
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride?

The IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride (CID 172974059) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride.

What is the SMILES notation for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride?

The canonical SMILES for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride is CCNCCCn1cnc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OCC)c3nsc(N)n3)C2SC1.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ncn4CCCN(CC)C(=O)OC(C)(C)C)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.Cl.[I-].

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride?

The InChIKey is SLFPJONTSWLHJS-RFWQZBLVSA-N. The full InChI is InChI=1S/C43H54N10O10S2.C25H30N10O5S2.ClH.HI/c1-10-50(41(58)63-43(6,7)8)20-13-21-52-25-44-34-29(52)14-12-19-51(34)22-27-24-64-37-31(36(55)53(37)32(27)38(56)60-23-26-15-17-28(59-9)18-16-26)45-35(54)30(48-61-11-2)33-46-39(65-49-33)47-40(57)62-42(3,4)5;1-3-27-8-6-10-34-13-28-20-15(34)7-5-9-33(20)11-14-12-41-23-17(22(37)35(23)18(14)24(38)39)29-21(36)16(31-40-4-2)19-30-25(26)42-32-19;;/h12,14-19,25,31,37H,10-11,13,20-24H2,1-9H3,(H-,45,46,47,49,54,57);5,7,9,13,17,23,27H,3-4,6,8,10-12H2,1-2H3,(H3-,26,29,30,32,36,38,39);2*1H/b48-30-;31-16-;;.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride?

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride has a molecular weight of 1714.19 g/mol, XLogP of 1.04, 30 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(ethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl 7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[1-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;iodide;hydrochloride is sourced from PubChem (CID 172974059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).