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

C20H21N8O5S2+ — CID 88648504

About (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88648504) has the molecular formula C20H21N8O5S2+ and a molecular weight of 517.57 g/mol. Its IUPAC name is (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88648504
• Molecular Formula: C20H21N8O5S2+
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.11
• IUPAC Name: (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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)c1nsc(N)n1
• InChI: InChI=1S/C20H20N8O5S2/c1-33-25-12(15-24-20(22)35-26-15)16(29)23-13-17(30)28-14(19(31)32)10(9-34-18(13)28)4-2-6-27-7-3-5-11(21)8-27/h2-5,7-8,13,18H,6,9,21H2,1H3,(H3-,22,23,24,26,29,31,32)/p+1/b4-2+,25-12-/t13?,18-/m1/s1
• InChIKey: BXDLNGMHPBFYMQ-XAQXASBPSA-O
• XLogP: -0.66
• TPSA: 190.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	-0.66
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)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88648504) is (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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)c1nsc(N)n1.

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

The InChIKey is BXDLNGMHPBFYMQ-XAQXASBPSA-O. The full InChI is InChI=1S/C20H20N8O5S2/c1-33-25-12(15-24-20(22)35-26-15)16(29)23-13-17(30)28-14(19(31)32)10(9-34-18(13)28)4-2-6-27-7-3-5-11(21)8-27/h2-5,7-8,13,18H,6,9,21H2,1H3,(H3-,22,23,24,26,29,31,32)/p+1/b4-2+,25-12-/t13?,18-/m1/s1.

What are the key properties of (6R)-3-[(E)-3-(3-aminopyridin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 517.57 g/mol, XLogP of -0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).