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

C23H20N6O5S3 — CID 172946626

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172946626) has the molecular formula C23H20N6O5S3 and a molecular weight of 556.65 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172946626
• Molecular Formula: C23H20N6O5S3
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.07
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-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=C/C[n+]3cccc4ccsc43)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H20N6O5S3/c1-34-27-15(14-11-37-23(24)25-14)18(30)26-16-19(31)29-17(22(32)33)13(10-36-21(16)29)5-3-8-28-7-2-4-12-6-9-35-20(12)28/h2-7,9,11,16,21H,8,10H2,1H3,(H3-,24,25,26,30,32,33)/b5-3+,27-15-/t16-,21-/m1/s1
• InChIKey: MUWTZNXBOCGIAJ-NQRQPWRCSA-N
• XLogP: 0.24
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172946626) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-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=C/C[n+]3cccc4ccsc43)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is MUWTZNXBOCGIAJ-NQRQPWRCSA-N. The full InChI is InChI=1S/C23H20N6O5S3/c1-34-27-15(14-11-37-23(24)25-14)18(30)26-16-19(31)29-17(22(32)33)13(10-36-21(16)29)5-3-8-28-7-2-4-12-6-9-35-20(12)28/h2-7,9,11,16,21H,8,10H2,1H3,(H3-,24,25,26,30,32,33)/b5-3+,27-15-/t16-,21-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172946626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).