(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19ClN7O5S2+ — CID 88600248

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88600248) has the molecular formula C21H19ClN7O5S2+ and a molecular weight of 549.01 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88600248
• Molecular Formula: C21H19ClN7O5S2+
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3c[nH][n+]4ccccc34)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C21H18ClN7O5S2/c1-34-27-13(12-16(22)36-21(23)26-12)17(30)25-14-18(31)29-15(20(32)33)10(8-35-19(14)29)6-9-7-24-28-5-3-2-4-11(9)28/h2-5,7,14,19H,6,8H2,1H3,(H4,23,25,26,30,32,33)/p+1/b27-13-/t14-,19-/m1/s1
• InChIKey: RDCIAANOKABMJZ-BIRGHMBHSA-O
• XLogP: 0.78
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88600248) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3c[nH][n+]4ccccc34)CS[C@H]12)c1nc(N)sc1Cl.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RDCIAANOKABMJZ-BIRGHMBHSA-O. The full InChI is InChI=1S/C21H18ClN7O5S2/c1-34-27-13(12-16(22)36-21(23)26-12)17(30)25-14-18(31)29-15(20(32)33)10(8-35-19(14)29)6-9-7-24-28-5-3-2-4-11(9)28/h2-5,7,14,19H,6,8H2,1H3,(H4,23,25,26,30,32,33)/p+1/b27-13-/t14-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.01 g/mol, XLogP of 0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88600248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).