7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

C24H22BrF3N6O7S3 — CID 159367347

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 159367347) has the molecular formula C24H22BrF3N6O7S3 and a molecular weight of 739.57 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 159367347
• Molecular Formula: C24H22BrF3N6O7S3
• Molecular Weight: 739.57 g/mol
• Exact Mass: 737.98
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: C=C(Br)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](C)cc3)SCC12)c1csc(N)n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H21BrN6O5S3.C2HF3O2/c1-11(23)7-34-27-16(13-8-37-22(24)25-13)19(30)26-17-14-9-36-15(18(21(32)33)29(14)20(17)31)10-35-12-3-5-28(2)6-4-12;3-2(4,5)1(6)7/h3-6,8,14,17H,1,7,9-10H2,2H3,(H3-,24,25,26,30,32,33);(H,6,7)
• InChIKey: LJHKFHMEBVKIRZ-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 191.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.57
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (CID 159367347) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is C=C(Br)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](C)cc3)SCC12)c1csc(N)n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is LJHKFHMEBVKIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S3.C2HF3O2/c1-11(23)7-34-27-16(13-8-37-22(24)25-13)19(30)26-17-14-9-36-15(18(21(32)33)29(14)20(17)31)10-35-12-3-5-28(2)6-4-12;3-2(4,5)1(6)7/h3-6,8,14,17H,1,7,9-10H2,2H3,(H3-,24,25,26,30,32,33);(H,6,7).

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 739.57 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-bromoprop-2-enoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 159367347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).