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

C21H21N8O5S2+ — CID 14051032

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14051032) has the molecular formula C21H21N8O5S2+ and a molecular weight of 529.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14051032
• Molecular Formula: C21H21N8O5S2+
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.11
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-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(Cn3nc(C)[n+]4ccccc34)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H20N8O5S2/c1-10-25-28(13-5-3-4-6-27(10)13)7-11-8-35-19-15(18(31)29(19)16(11)20(32)33)24-17(30)14(26-34-2)12-9-36-21(22)23-12/h3-6,9,15,19H,7-8H2,1-2H3,(H3-,22,23,24,30,32,33)/p+1/b26-14-/t15-,19-/m1/s1
• InChIKey: DKRSSCJQAQGDAV-ARLAXHMGSA-O
• XLogP: -0.24
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
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]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14051032) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-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(Cn3nc(C)[n+]4ccccc34)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]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DKRSSCJQAQGDAV-ARLAXHMGSA-O. The full InChI is InChI=1S/C21H20N8O5S2/c1-10-25-28(13-5-3-4-6-27(10)13)7-11-8-35-19-15(18(31)29(19)16(11)20(32)33)24-17(30)14(26-34-2)12-9-36-21(22)23-12/h3-6,9,15,19H,7-8H2,1-2H3,(H3-,22,23,24,30,32,33)/p+1/b26-14-/t15-,19-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 529.58 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 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]-3-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14051032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).