(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N9O7S2 — CID 137225447

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 137225447) has the molecular formula C18H19N9O7S2 and a molecular weight of 537.54 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 137225447
• Molecular Formula: C18H19N9O7S2
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.08
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-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(CNc3nnc(CO)c(=O)[nH]3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H19N9O7S2/c1-34-26-9(8-5-36-17(19)21-8)13(30)22-10-14(31)27-11(16(32)33)6(4-35-15(10)27)2-20-18-23-12(29)7(3-28)24-25-18/h5,10,15,28H,2-4H2,1H3,(H2,19,21)(H,22,30)(H,32,33)(H2,20,23,25,29)/b26-9+/t10?,15-/m1/s1
• InChIKey: GHYHYGGCZGEWCH-BVCABPAZSA-N
• XLogP: -2.10
• TPSA: 238.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 137225447) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-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(CNc3nnc(CO)c(=O)[nH]3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is GHYHYGGCZGEWCH-BVCABPAZSA-N. The full InChI is InChI=1S/C18H19N9O7S2/c1-34-26-9(8-5-36-17(19)21-8)13(30)22-10-14(31)27-11(16(32)33)6(4-35-15(10)27)2-20-18-23-12(29)7(3-28)24-25-18/h5,10,15,28H,2-4H2,1H3,(H2,19,21)(H,22,30)(H,32,33)(H2,20,23,25,29)/b26-9+/t10?,15-/m1/s1.

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

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 537.54 g/mol, XLogP of -2.10, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[[6-(hydroxymethyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 137225447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).