(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H21N9O7S2 — CID 131720143

About (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131720143) has the molecular formula C19H21N9O7S2 and a molecular weight of 551.57 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131720143
• Molecular Formula: C19H21N9O7S2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.10
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(NCC(=O)O)n3C)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C19H21N9O7S2/c1-26-9(21-5-10(29)30)3-4-27(26)6-8-7-36-17-12(16(32)28(17)13(8)18(33)34)22-15(31)11(24-35-2)14-23-19(20)37-25-14/h3-4,12,17H,5-7H2,1-2H3,(H5,20,22,23,25,29,30,31,33,34)/t12-,17-/m1/s1
• InChIKey: CLAOGLHNXMEWCJ-SJKOYZFVSA-N
• XLogP: -3.30
• TPSA: 221.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131720143) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(NCC(=O)O)n3C)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CLAOGLHNXMEWCJ-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H21N9O7S2/c1-26-9(21-5-10(29)30)3-4-27(26)6-8-7-36-17-12(16(32)28(17)13(8)18(33)34)22-15(31)11(24-35-2)14-23-19(20)37-25-14/h3-4,12,17H,5-7H2,1-2H3,(H5,20,22,23,25,29,30,31,33,34)/t12-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 551.57 g/mol, XLogP of -3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(carboxymethylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131720143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).