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

C25H28ClN8O7S2+ — CID 91298204

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91298204) has the molecular formula C25H28ClN8O7S2+ and a molecular weight of 652.14 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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91298204
• Molecular Formula: C25H28ClN8O7S2+
• Molecular Weight: 652.14 g/mol
• Exact Mass: 651.12
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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+]3ccc(N[C@@H]4CCNC4)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C25H27ClN8O7S2/c1-11(23(37)38)41-32-16(15-19(26)43-25(27)31-15)20(35)30-17-21(36)34-18(24(39)40)12(10-42-22(17)34)9-33-6-3-13(4-7-33)29-14-2-5-28-8-14/h3-4,6-7,11,14,17,22,28H,2,5,8-10H2,1H3,(H5,27,30,31,35,37,38,39,40)/p+1/t11-,14+,17+,22+/m0/s1
• InChIKey: MVLDLSBYORFZMQ-PERSRIFFSA-O
• XLogP: 0.07
• TPSA: 212.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.14
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91298204) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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+]3ccc(N[C@@H]4CCNC4)cc3)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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MVLDLSBYORFZMQ-PERSRIFFSA-O. The full InChI is InChI=1S/C25H27ClN8O7S2/c1-11(23(37)38)41-32-16(15-19(26)43-25(27)31-15)20(35)30-17-21(36)34-18(24(39)40)12(10-42-22(17)34)9-33-6-3-13(4-7-33)29-14-2-5-28-8-14/h3-4,6-7,11,14,17,22,28H,2,5,8-10H2,1H3,(H5,27,30,31,35,37,38,39,40)/p+1/t11-,14+,17+,22+/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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 652.14 g/mol, XLogP of 0.07, 11 rotatable bonds, 6 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]-8-oxo-3-[[4-[[(3R)-pyrrolidin-3-yl]amino]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91298204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).