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

C21H22N7O5S2+ — CID 131714050

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

(6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131714050) has the molecular formula C21H22N7O5S2+ and a molecular weight of 516.59 g/mol. Its IUPAC name is (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131714050
• Molecular Formula: C21H22N7O5S2+
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.11
• IUPAC Name: (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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+]3cccc(N)c3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H21N7O5S2/c1-33-26-14(13-10-35-21(23)24-13)17(29)25-15-18(30)28-16(20(31)32)11(9-34-19(15)28)4-2-6-27-7-3-5-12(22)8-27/h2-5,7-8,10,15,19H,6,9,22H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b4-2+,26-14+/t15?,19-/m1/s1
• InChIKey: CQZVXRCSILQFOK-JOPHHASPSA-O
• XLogP: -0.06
• TPSA: 177.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
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)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131714050) is (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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+]3cccc(N)c3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is CQZVXRCSILQFOK-JOPHHASPSA-O. The full InChI is InChI=1S/C21H21N7O5S2/c1-33-26-14(13-10-35-21(23)24-13)17(29)25-15-18(30)28-16(20(31)32)11(9-34-19(15)28)4-2-6-27-7-3-5-12(22)8-27/h2-5,7-8,10,15,19H,6,9,22H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b4-2+,26-14+/t15?,19-/m1/s1.

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

(6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131714050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).