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

C19H18F3N9O5S2 — CID 88675437

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

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675437) has the molecular formula C19H18F3N9O5S2 and a molecular weight of 573.54 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675437
• Molecular Formula: C19H18F3N9O5S2
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.08
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(F)(F)F)c3cccc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C19H18F3N9O5S2/c1-30-18(26-28-29-30)38-6-8-5-37-16-12(15(33)31(16)13(8)17(34)35)25-14(32)11(27-36-7-19(20,21)22)9-3-2-4-10(23)24-9/h2-4,12,16H,5-7H2,1H3,(H2,23,24)(H,25,32)(H,34,35)/b27-11-/t12?,16-/m1/s1
• InChIKey: WZMAFXLSYCCSGL-VDCQOEPLSA-N
• XLogP: 0.00
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675437) is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-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-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(F)(F)F)c3cccc(N)n3)[C@H]2SC1.

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

The InChIKey is WZMAFXLSYCCSGL-VDCQOEPLSA-N. The full InChI is InChI=1S/C19H18F3N9O5S2/c1-30-18(26-28-29-30)38-6-8-5-37-16-12(15(33)31(16)13(8)17(34)35)25-14(32)11(27-36-7-19(20,21)22)9-3-2-4-10(23)24-9/h2-4,12,16H,5-7H2,1H3,(H2,23,24)(H,25,32)(H,34,35)/b27-11-/t12?,16-/m1/s1.

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

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 573.54 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).