(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23FN8O7S2 — CID 88698964

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88698964) has the molecular formula C21H23FN8O7S2 and a molecular weight of 582.60 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88698964
• Molecular Formula: C21H23FN8O7S2
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.11
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CNCc3cnc(F)[nH]3)CS[C@@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C21H23FN8O7S2/c1-21(2,18(35)36)37-29-11(10-7-39-20(23)27-10)14(31)28-12-15(32)30-13(17(33)34)8(6-38-16(12)30)3-24-4-9-5-25-19(22)26-9/h5,7,12,16,24H,3-4,6H2,1-2H3,(H2,23,27)(H,25,26)(H,28,31)(H,33,34)(H,35,36)/b29-11-/t12?,16-/m0/s1
• InChIKey: CPVRLLXTNVGUNE-ORJPUJEVSA-N
• XLogP: -0.30
• TPSA: 225.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88698964) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CNCc3cnc(F)[nH]3)CS[C@@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CPVRLLXTNVGUNE-ORJPUJEVSA-N. The full InChI is InChI=1S/C21H23FN8O7S2/c1-21(2,18(35)36)37-29-11(10-7-39-20(23)27-10)14(31)28-12-15(32)30-13(17(33)34)8(6-38-16(12)30)3-24-4-9-5-25-19(22)26-9/h5,7,12,16,24H,3-4,6H2,1-2H3,(H2,23,27)(H,25,26)(H,28,31)(H,33,34)(H,35,36)/b29-11-/t12?,16-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 582.60 g/mol, XLogP of -0.30, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(2-fluoro-1H-imidazol-5-yl)methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88698964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).