7-[[(2Z)-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-carboxylate

C27H29ClN10O8S2 — CID 59731513

About 7-[[(2Z)-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-carboxylate

7-[[(2Z)-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-carboxylate (PubChem CID 59731513) has the molecular formula C27H29ClN10O8S2 and a molecular weight of 721.18 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-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-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-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-carboxylate
• PubChem CID: 59731513
• Molecular Formula: C27H29ClN10O8S2
• Molecular Weight: 721.18 g/mol
• Exact Mass: 720.13
• IUPAC Name: 7-[[(2Z)-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-carboxylate
• SMILES: CNCCCn1c(C(N)=O)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/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)/b35-15-/t11-,16?,24?/m0/s1
• InChIKey: ILMNYCCLVUSZOG-YGEHWPGASA-N
• XLogP: -1.98
• TPSA: 264.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.18
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-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-carboxylate?

The IUPAC name of 7-[[(2Z)-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-carboxylate (CID 59731513) is 7-[[(2Z)-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-carboxylate.

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-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-carboxylate?

The canonical SMILES for 7-[[(2Z)-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-carboxylate is CNCCCn1c(C(N)=O)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-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-carboxylate?

The InChIKey is ILMNYCCLVUSZOG-YGEHWPGASA-N. 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)/b35-15-/t11-,16?,24?/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-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-carboxylate?

7-[[(2Z)-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-carboxylate has a molecular weight of 721.18 g/mol, XLogP of -1.98, 14 rotatable bonds, 5 hydrogen bond donors, and 15 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-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-carboxylate is sourced from PubChem (CID 59731513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).