(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H26F3N11O7S3 — CID 154412486

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154412486) has the molecular formula C25H26F3N11O7S3 and a molecular weight of 745.75 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154412486
• Molecular Formula: C25H26F3N11O7S3
• Molecular Weight: 745.75 g/mol
• Exact Mass: 745.11
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NN)c4csc(N)n4)[C@H]3SC2)nc2nc(C(F)(F)F)nn12
• InChI: InChI=1S/C25H26F3N11O7S3/c1-24(2,21(44)35-30)46-37-13(11-8-49-22(29)31-11)16(40)33-14-17(41)38-15(19(42)43)9(7-48-18(14)38)6-47-12-4-10(5-45-3)39-23(32-12)34-20(36-39)25(26,27)28/h4,8,14,18H,5-7,30H2,1-3H3,(H2,29,31)(H,33,40)(H,35,44)(H,42,43)/t14?,18-/m1/s1
• InChIKey: MZWVLPZQTGARES-XPKAQORNSA-N
• XLogP: 0.35
• TPSA: 254.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.75
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154412486) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NN)c4csc(N)n4)[C@H]3SC2)nc2nc(C(F)(F)F)nn12.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MZWVLPZQTGARES-XPKAQORNSA-N. The full InChI is InChI=1S/C25H26F3N11O7S3/c1-24(2,21(44)35-30)46-37-13(11-8-49-22(29)31-11)16(40)33-14-17(41)38-15(19(42)43)9(7-48-18(14)38)6-47-12-4-10(5-45-3)39-23(32-12)34-20(36-39)25(26,27)28/h4,8,14,18H,5-7,30H2,1-3H3,(H2,29,31)(H,33,40)(H,35,44)(H,42,43)/t14?,18-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 745.75 g/mol, XLogP of 0.35, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[7-(methoxymethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154412486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).