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

C28H33ClN11O7S2+ — CID 91572650

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91572650) has the molecular formula C28H33ClN11O7S2+ and a molecular weight of 735.23 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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91572650
• Molecular Formula: C28H33ClN11O7S2+
• Molecular Weight: 735.23 g/mol
• Exact Mass: 734.17
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCn1c(N=CN(C)C)nc2c[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c5nc(N)sc5Cl)C4SC3)ccc21
• InChI: InChI=1S/C28H32ClN11O7S2/c1-13(25(43)44)47-36-18(17-21(29)49-27(30)35-17)22(41)34-19-23(42)40-20(26(45)46)14(11-48-24(19)40)9-38-7-5-16-15(10-38)33-28(32-12-37(3)4)39(16)8-6-31-2/h5,7,10,12-13,19,24,31H,6,8-9,11H2,1-4H3,(H4-,30,34,35,41,43,44,45,46)/p+1/t13-,19?,24?/m0/s1
• InChIKey: QDILPHPHQZDXIA-RSCXOTPBSA-O
• XLogP: 0.09
• TPSA: 233.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.23
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91572650) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCn1c(N=CN(C)C)nc2c[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c5nc(N)sc5Cl)C4SC3)ccc21.

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

The InChIKey is QDILPHPHQZDXIA-RSCXOTPBSA-O. The full InChI is InChI=1S/C28H32ClN11O7S2/c1-13(25(43)44)47-36-18(17-21(29)49-27(30)35-17)22(41)34-19-23(42)40-20(26(45)46)14(11-48-24(19)40)9-38-7-5-16-15(10-38)33-28(32-12-37(3)4)39(16)8-6-31-2/h5,7,10,12-13,19,24,31H,6,8-9,11H2,1-4H3,(H4-,30,34,35,41,43,44,45,46)/p+1/t13-,19?,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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 735.23 g/mol, XLogP of 0.09, 14 rotatable bonds, 5 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-(dimethylaminomethylideneamino)-1-[2-(methylamino)ethyl]imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91572650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).