(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N7O6S2+ — CID 88648652

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88648652) has the molecular formula C21H22N7O6S2+ and a molecular weight of 532.58 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88648652
• Molecular Formula: C21H22N7O6S2+
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.11
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3ccc(CO)cc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H21N7O6S2/c1-34-25-13(16-24-21(22)36-26-16)17(30)23-14-18(31)28-15(20(32)33)12(10-35-19(14)28)3-2-6-27-7-4-11(9-29)5-8-27/h2-5,7-8,14,19,29H,6,9-10H2,1H3,(H3-,22,23,24,26,30,32,33)/p+1/b3-2+,25-13-/t14?,19-/m1/s1
• InChIKey: XXSBUYIUZYUKTM-MKZRHKFWSA-O
• XLogP: -0.75
• TPSA: 184.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
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)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88648652) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3ccc(CO)cc3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XXSBUYIUZYUKTM-MKZRHKFWSA-O. The full InChI is InChI=1S/C21H21N7O6S2/c1-34-25-13(16-24-21(22)36-26-16)17(30)23-14-18(31)28-15(20(32)33)12(10-35-19(14)28)3-2-6-27-7-4-11(9-29)5-8-27/h2-5,7-8,14,19,29H,6,9-10H2,1H3,(H3-,22,23,24,26,30,32,33)/p+1/b3-2+,25-13-/t14?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-[4-(hydroxymethyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88648652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).