(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H19F3N6O6S2 — CID 173329001

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173329001) has the molecular formula C24H19F3N6O6S2 and a molecular weight of 608.58 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173329001
• Molecular Formula: C24H19F3N6O6S2
• Molecular Weight: 608.58 g/mol
• Exact Mass: 608.08
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5cccc(C(F)(F)F)c5)C4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C24H19F3N6O6S2/c25-24(26,27)12-2-1-3-13(7-12)32-5-4-10(19(32)35)6-11-8-40-21-16(20(36)33(21)17(11)22(37)38)30-18(34)15(31-39)14-9-41-23(28)29-14/h1-3,6-7,9,16,21,39H,4-5,8H2,(H2,28,29)(H,30,34)(H,37,38)/t16-,21-/m1/s1
• InChIKey: FGFYNRICPXWALN-IIBYNOLFSA-N
• XLogP: 2.02
• TPSA: 178.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173329001) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5cccc(C(F)(F)F)c5)C4=O)CS[C@H]23)cs1.

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

The InChIKey is FGFYNRICPXWALN-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H19F3N6O6S2/c25-24(26,27)12-2-1-3-13(7-12)32-5-4-10(19(32)35)6-11-8-40-21-16(20(36)33(21)17(11)22(37)38)30-18(34)15(31-39)14-9-41-23(28)29-14/h1-3,6-7,9,16,21,39H,4-5,8H2,(H2,28,29)(H,30,34)(H,37,38)/t16-,21-/m1/s1.

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 608.58 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).