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

C25H30ClN8O8S2+ — CID 90818767

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90818767) has the molecular formula C25H30ClN8O8S2+ and a molecular weight of 670.15 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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90818767
• Molecular Formula: C25H30ClN8O8S2+
• Molecular Weight: 670.15 g/mol
• Exact Mass: 669.13
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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+]3ccc(NCCNCCO)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C25H29ClN8O8S2/c1-12(23(38)39)42-32-16(15-19(26)44-25(27)31-15)20(36)30-17-21(37)34-18(24(40)41)13(11-43-22(17)34)10-33-7-2-14(3-8-33)29-5-4-28-6-9-35/h2-3,7-8,12,17,22,28,35H,4-6,9-11H2,1H3,(H5,27,30,31,36,38,39,40,41)/p+1/t12-,17+,22+/m0/s1
• InChIKey: DDXUFROOVPUEBF-UZWKXWHHSA-O
• XLogP: -0.71
• TPSA: 232.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.15
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90818767) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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+]3ccc(NCCNCCO)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]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DDXUFROOVPUEBF-UZWKXWHHSA-O. The full InChI is InChI=1S/C25H29ClN8O8S2/c1-12(23(38)39)42-32-16(15-19(26)44-25(27)31-15)20(36)30-17-21(37)34-18(24(40)41)13(11-43-22(17)34)10-33-7-2-14(3-8-33)29-5-4-28-6-9-35/h2-3,7-8,12,17,22,28,35H,4-6,9-11H2,1H3,(H5,27,30,31,36,38,39,40,41)/p+1/t12-,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]-3-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 670.15 g/mol, XLogP of -0.71, 15 rotatable bonds, 7 hydrogen bond donors, and 13 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-[[4-[2-(2-hydroxyethylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90818767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).