(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N8O7S2 — CID 118753875

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 118753875) has the molecular formula C25H26N8O7S2 and a molecular weight of 614.67 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 118753875
• Molecular Formula: C25H26N8O7S2
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.14
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(CO)nn4CCO)c3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C25H26N8O7S2/c1-40-30-18(16-12-42-25(26)27-16)21(36)28-19-22(37)33-20(24(38)39)14(11-41-23(19)33)9-31-4-2-3-13(8-31)17-7-15(10-35)29-32(17)5-6-34/h2-4,7-8,12,19,23,34-35H,5-6,9-11H2,1H3,(H3-,26,27,28,36,38,39)/b30-18+/t19-,23-/m1/s1
• InChIKey: KATDABWUILQOCQ-VVFVTUNISA-N
• XLogP: -2.18
• TPSA: 212.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 118753875) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(CO)nn4CCO)c3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KATDABWUILQOCQ-VVFVTUNISA-N. The full InChI is InChI=1S/C25H26N8O7S2/c1-40-30-18(16-12-42-25(26)27-16)21(36)28-19-22(37)33-20(24(38)39)14(11-41-23(19)33)9-31-4-2-3-13(8-31)17-7-15(10-35)29-32(17)5-6-34/h2-4,7-8,12,19,23,34-35H,5-6,9-11H2,1H3,(H3-,26,27,28,36,38,39)/b30-18+/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 614.67 g/mol, XLogP of -2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[1-(2-hydroxyethyl)-3-(hydroxymethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 118753875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).