(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H21F3N6O8S3 — CID 173328995

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173328995) has the molecular formula C24H21F3N6O8S3 and a molecular weight of 674.66 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 173328995
• Molecular Formula: C24H21F3N6O8S3
• Molecular Weight: 674.66 g/mol
• Exact Mass: 674.05
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(C=C4CC=CS4)=C4CCNC4=O)CS[C@H]23)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20N6O6S3.C2HF3O2/c23-22-25-13(8-37-22)14(27-34)18(30)26-15-19(31)28-16(21(32)33)12(7-36-20(15)28)11(6-9-2-1-5-35-9)10-3-4-24-17(10)29;3-2(4,5)1(6)7/h1,5-6,8,15,20,34H,2-4,7H2,(H2,23,25)(H,24,29)(H,26,30)(H,32,33);(H,6,7)/t15-,20-;/m1./s1
• InChIKey: CLDBGQCYISOELW-FOWJKZASSA-N
• XLogP: 1.63
• TPSA: 224.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173328995) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(C=C4CC=CS4)=C4CCNC4=O)CS[C@H]23)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CLDBGQCYISOELW-FOWJKZASSA-N. The full InChI is InChI=1S/C22H20N6O6S3.C2HF3O2/c23-22-25-13(8-37-22)14(27-34)18(30)26-15-19(31)28-16(21(32)33)12(7-36-20(15)28)11(6-9-2-1-5-35-9)10-3-4-24-17(10)29;3-2(4,5)1(6)7/h1,5-6,8,15,20,34H,2-4,7H2,(H2,23,25)(H,24,29)(H,26,30)(H,32,33);(H,6,7)/t15-,20-;/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-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 674.66 g/mol, XLogP of 1.63, 6 rotatable bonds, 6 hydrogen bond donors, and 12 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-[1-(2-oxopyrrolidin-3-ylidene)-2-(3H-thiophen-2-ylidene)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173328995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).