(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H20N6O5S2 — CID 172930585

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172930585) has the molecular formula C21H20N6O5S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172930585
• Molecular Formula: C21H20N6O5S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.09
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccccc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H20N6O5S2/c1-32-25-14(13-11-34-21(22)23-13)17(28)24-15-18(29)27-16(20(30)31)12(10-33-19(15)27)6-5-9-26-7-3-2-4-8-26/h2-8,11,15,19H,9-10H2,1H3,(H3-,22,23,24,28,30,31)/b6-5?,25-14-/t15?,19-/m1/s1
• InChIKey: SXKPKIYZOFCUNG-KIVJKZCPSA-N
• XLogP: -0.98
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172930585) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccccc3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is SXKPKIYZOFCUNG-KIVJKZCPSA-N. The full InChI is InChI=1S/C21H20N6O5S2/c1-32-25-14(13-11-34-21(22)23-13)17(28)24-15-18(29)27-16(20(30)31)12(10-33-19(15)27)6-5-9-26-7-3-2-4-8-26/h2-8,11,15,19H,9-10H2,1H3,(H3-,22,23,24,28,30,31)/b6-5?,25-14-/t15?,19-/m1/s1.

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

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 500.56 g/mol, XLogP of -0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172930585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).