7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H32ClN10O7S2+ — CID 59731420

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59731420) has the molecular formula C27H32ClN10O7S2+ and a molecular weight of 708.20 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59731420
• Molecular Formula: C27H32ClN10O7S2+
• Molecular Weight: 708.20 g/mol
• Exact Mass: 707.16
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCCn1c(NC)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C27H31ClN10O7S2/c1-12(24(41)42)45-35-16(15-19(28)47-26(29)33-15)21(39)32-17-22(40)38-18(25(43)44)13(11-46-23(17)38)10-36-8-4-6-14-20(36)34-27(31-3)37(14)9-5-7-30-2/h4,6,8,12,17,23,30H,5,7,9-11H2,1-3H3,(H5,29,32,33,39,41,42,43,44)/p+1/b35-16-/t12-,17?,23?/m0/s1
• InChIKey: NMRNBDKCAPVIPW-ZMLXJGAWSA-O
• XLogP: 0.30
• TPSA: 230.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.20
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59731420) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCCn1c(NC)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NMRNBDKCAPVIPW-ZMLXJGAWSA-O. The full InChI is InChI=1S/C27H31ClN10O7S2/c1-12(24(41)42)45-35-16(15-19(28)47-26(29)33-15)21(39)32-17-22(40)38-18(25(43)44)13(11-46-23(17)38)10-36-8-4-6-14-20(36)34-27(31-3)37(14)9-5-7-30-2/h4,6,8,12,17,23,30H,5,7,9-11H2,1-3H3,(H5,29,32,33,39,41,42,43,44)/p+1/b35-16-/t12-,17?,23?/m0/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 708.20 g/mol, XLogP of 0.30, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(methylamino)-1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59731420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).