(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20F4N6O6S2 — CID 10698690

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10698690) has the molecular formula C21H20F4N6O6S2 and a molecular weight of 592.55 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10698690
• Molecular Formula: C21H20F4N6O6S2
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C21H20F4N6O6S2/c22-2-4-37-29-12(11-7-39-20(26)27-11)15(32)28-13-17(34)31-14(19(35)36)10(6-38-18(13)31)5-9-1-3-30(16(9)33)8-21(23,24)25/h5,7,13,18H,1-4,6,8H2,(H2,26,27)(H,28,32)(H,35,36)/b9-5+,29-12-/t13-,18-/m1/s1
• InChIKey: TVXIDUUHQPOBSD-BJULWVOQSA-N
• XLogP: 0.88
• TPSA: 167.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10698690) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TVXIDUUHQPOBSD-BJULWVOQSA-N. The full InChI is InChI=1S/C21H20F4N6O6S2/c22-2-4-37-29-12(11-7-39-20(26)27-11)15(32)28-13-17(34)31-14(19(35)36)10(6-38-18(13)31)5-9-1-3-30(16(9)33)8-21(23,24)25/h5,7,13,18H,1-4,6,8H2,(H2,26,27)(H,28,32)(H,35,36)/b9-5+,29-12-/t13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 592.55 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10698690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).