(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21ClN7O8S2+ — CID 91152139

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91152139) has the molecular formula C23H21ClN7O8S2+ and a molecular weight of 623.05 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91152139
• Molecular Formula: C23H21ClN7O8S2+
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.06
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C23H20ClN7O8S2/c1-9(21(34)35)39-28-14(13-17(24)41-23(25)27-13)18(32)26-15-19(33)31-16(22(36)37)10(8-40-20(15)31)7-29-5-2-3-12-11(29)4-6-30(12)38/h2-6,9,15,20H,7-8H2,1H3,(H5-,25,26,27,32,34,35,36,37,38)/p+1/t9-,15+,20+/m0/s1
• InChIKey: QILSHJSLZBLORF-BKZTYWCUSA-O
• XLogP: 0.49
• TPSA: 213.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91152139) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 QILSHJSLZBLORF-BKZTYWCUSA-O. The full InChI is InChI=1S/C23H20ClN7O8S2/c1-9(21(34)35)39-28-14(13-17(24)41-23(25)27-13)18(32)26-15-19(33)31-16(22(36)37)10(8-40-20(15)31)7-29-5-2-3-12-11(29)4-6-30(12)38/h2-6,9,15,20H,7-8H2,1H3,(H5-,25,26,27,32,34,35,36,37,38)/p+1/t9-,15+,20+/m0/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 623.05 g/mol, XLogP of 0.49, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-hydroxypyrrolo[3,2-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 91152139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).