7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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

C27H30ClN10O8S2+ — CID 91299847

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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 91299847) has the molecular formula C27H30ClN10O8S2+ and a molecular weight of 722.19 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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: 91299847
• Molecular Formula: C27H30ClN10O8S2+
• Molecular Weight: 722.19 g/mol
• Exact Mass: 721.14
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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(C(N)=O)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C27H29ClN10O8S2/c1-11(25(42)43)46-35-15(14-18(28)48-27(30)33-14)22(40)32-16-23(41)38-17(26(44)45)12(10-47-24(16)38)9-36-7-3-5-13-20(36)34-21(19(29)39)37(13)8-4-6-31-2/h3,5,7,11,16,24,31H,4,6,8-10H2,1-2H3,(H6-,29,30,32,33,39,40,42,43,44,45)/p+1/t11-,16?,24?/m0/s1
• InChIKey: ILMNYCCLVUSZOG-NCCGMGKVSA-O
• XLogP: -0.64
• TPSA: 261.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.19
LogP ≤ 5	-0.64
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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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 91299847) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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(C(N)=O)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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 ILMNYCCLVUSZOG-NCCGMGKVSA-O. The full InChI is InChI=1S/C27H29ClN10O8S2/c1-11(25(42)43)46-35-15(14-18(28)48-27(30)33-14)22(40)32-16-23(41)38-17(26(44)45)12(10-47-24(16)38)9-36-7-3-5-13-20(36)34-21(19(29)39)37(13)8-4-6-31-2/h3,5,7,11,16,24,31H,4,6,8-10H2,1-2H3,(H6-,29,30,32,33,39,40,42,43,44,45)/p+1/t11-,16?,24?/m0/s1.

What are the key properties of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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 722.19 g/mol, XLogP of -0.64, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-carbamoyl-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 91299847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).