(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26F3N11O7S3 — CID 88678826

About (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88678826) has the molecular formula C22H26F3N11O7S3 and a molecular weight of 709.71 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88678826
• Molecular Formula: C22H26F3N11O7S3
• Molecular Weight: 709.71 g/mol
• Exact Mass: 709.11
• IUPAC Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(F)(F)F)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C22H26F3N11O7S3/c1-21(2,3)43-20(41)27-4-5-35-19(30-33-34-35)45-7-9-6-44-16-11(15(38)36(16)12(9)17(39)40)28-14(37)10(13-29-18(26)46-32-13)31-42-8-22(23,24)25/h11,16H,4-8H2,1-3H3,(H,27,41)(H,28,37)(H,39,40)(H2,26,29,32)/b31-10+/t11?,16-/m1/s1
• InChIKey: MSFCMPXAMUVEDQ-BEORTLLPSA-N
• XLogP: 0.45
• TPSA: 242.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88678826) is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(F)(F)F)c3nsc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MSFCMPXAMUVEDQ-BEORTLLPSA-N. The full InChI is InChI=1S/C22H26F3N11O7S3/c1-21(2,3)43-20(41)27-4-5-35-19(30-33-34-35)45-7-9-6-44-16-11(15(38)36(16)12(9)17(39)40)28-14(37)10(13-29-18(26)46-32-13)31-42-8-22(23,24)25/h11,16H,4-8H2,1-3H3,(H,27,41)(H,28,37)(H,39,40)(H2,26,29,32)/b31-10+/t11?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 709.71 g/mol, XLogP of 0.45, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88678826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).