3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide

C61H70I2N20O15S4 — CID 172933185

About 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide

3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide (PubChem CID 172933185) has the molecular formula C61H70I2N20O15S4 and a molecular weight of 1705.43 g/mol. Its IUPAC name is 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide.

Molecular Properties

• Compound Name: 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide
• PubChem CID: 172933185
• Molecular Formula: C61H70I2N20O15S4
• Molecular Weight: 1705.43 g/mol
• Exact Mass: 1704.23
• IUPAC Name: 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide
• SMILES: CC(C)C[n+]1cccc2c1ncn2CC(N)=O.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CI)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC(N)=O)CSC12)c1nsc(N)n1.[I-]
• InChI: InChI=1S/C27H31IN6O8S2.C22H22N10O6S2.C12H16N4O.HI/c1-6-41-32-17(20-30-25(44-33-20)31-26(38)42-27(2,3)4)21(35)29-18-22(36)34-19(15(11-28)13-43-23(18)34)24(37)40-12-14-7-9-16(39-5)10-8-14;1-2-38-28-13(16-27-22(24)40-29-16)18(34)26-14-19(35)32-15(21(36)37)10(8-39-20(14)32)6-30-5-3-4-11-17(30)25-9-31(11)7-12(23)33;1-9(2)6-15-5-3-4-10-12(15)14-8-16(10)7-11(13)17;/h7-10,18,23H,6,11-13H2,1-5H3,(H,29,35)(H,30,31,33,38);3-5,9,14,20H,2,6-8H2,1H3,(H5-,23,24,26,27,29,33,34,36,37);3-5,8-9H,6-7H2,1-2H3,(H-,13,17);1H/b32-17-;28-13-
• InChIKey: CIQQXSVBNMQUJO-CYJOSTSXSA-N
• XLogP: -1.98
• TPSA: 463.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.43
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide?

The IUPAC name of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide (CID 172933185) is 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide.

What is the SMILES notation for 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide?

The canonical SMILES for 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide is CC(C)C[n+]1cccc2c1ncn2CC(N)=O.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CI)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC(N)=O)CSC12)c1nsc(N)n1.[I-].

What is the InChIKey of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide?

The InChIKey is CIQQXSVBNMQUJO-CYJOSTSXSA-N. The full InChI is InChI=1S/C27H31IN6O8S2.C22H22N10O6S2.C12H16N4O.HI/c1-6-41-32-17(20-30-25(44-33-20)31-26(38)42-27(2,3)4)21(35)29-18-22(36)34-19(15(11-28)13-43-23(18)34)24(37)40-12-14-7-9-16(39-5)10-8-14;1-2-38-28-13(16-27-22(24)40-29-16)18(34)26-14-19(35)32-15(21(36)37)10(8-39-20(14)32)6-30-5-3-4-11-17(30)25-9-31(11)7-12(23)33;1-9(2)6-15-5-3-4-10-12(15)14-8-16(10)7-11(13)17;/h7-10,18,23H,6,11-13H2,1-5H3,(H,29,35)(H,30,31,33,38);3-5,9,14,20H,2,6-8H2,1H3,(H5-,23,24,26,27,29,33,34,36,37);3-5,8-9H,6-7H2,1-2H3,(H-,13,17);1H/b32-17-;28-13-;;.

What are the key properties of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide?

3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide has a molecular weight of 1705.43 g/mol, XLogP of -1.98, 25 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-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-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-[4-(2-methylpropyl)imidazo[4,5-b]pyridin-4-ium-1-yl]acetamide;iodide is sourced from PubChem (CID 172933185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).