(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18F3N9O8S2 — CID 88675546

About (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675546) has the molecular formula C21H18F3N9O8S2 and a molecular weight of 645.56 g/mol. Its IUPAC name is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675546
• Molecular Formula: C21H18F3N9O8S2
• Molecular Weight: 645.56 g/mol
• Exact Mass: 645.07
• IUPAC Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=CNc1cccc(/C(=N\OCC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CS[C@H]23)n1
• InChI: InChI=1S/C21H18F3N9O8S2/c22-21(23,24)7-41-29-13(10-2-1-3-11(26-10)25-8-34)16(37)27-14-17(38)33-15(19(39)40)9(5-42-18(14)33)6-43-20-28-30-31-32(20)4-12(35)36/h1-3,8,14,18H,4-7H2,(H,27,37)(H,35,36)(H,39,40)(H,25,26,34)/b29-13+/t14?,18-/m1/s1
• InChIKey: FQWIRXBHNOKWGA-CWFBQCENSA-N
• XLogP: -0.47
• TPSA: 231.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675546) is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CNc1cccc(/C(=N\OCC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CS[C@H]23)n1.

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

The InChIKey is FQWIRXBHNOKWGA-CWFBQCENSA-N. The full InChI is InChI=1S/C21H18F3N9O8S2/c22-21(23,24)7-41-29-13(10-2-1-3-11(26-10)25-8-34)16(37)27-14-17(38)33-15(19(39)40)9(5-42-18(14)33)6-43-20-28-30-31-32(20)4-12(35)36/h1-3,8,14,18H,4-7H2,(H,27,37)(H,35,36)(H,39,40)(H,25,26,34)/b29-13+/t14?,18-/m1/s1.

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

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 645.56 g/mol, XLogP of -0.47, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).