(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H26F3N7O7S3 — CID 173088674

About (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173088674) has the molecular formula C24H26F3N7O7S3 and a molecular weight of 677.71 g/mol. Its IUPAC name is (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 173088674
• Molecular Formula: C24H26F3N7O7S3
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.10
• IUPAC Name: (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1sc(N)nc1C(=NO)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CCC12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N7O5S3.C2HF3O2/c1-10-15(27-22(24)36-10)17(28-34)19(30)26-16-12-2-3-14(18(21(32)33)29(12)20(16)31)37-13-4-6-25-8-11(13)9-35-7-5-23;3-2(4,5)1(6)7/h4,6,8,12,16,34H,2-3,5,7,9,23H2,1H3,(H2,24,27)(H,26,30)(H,32,33);(H,6,7)/t12?,16-;/m1./s1
• InChIKey: GSWVDHFQSNSDQY-LWPABBACSA-N
• XLogP: 2.01
• TPSA: 234.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173088674) is (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1sc(N)nc1C(=NO)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CCC12.O=C(O)C(F)(F)F.

What is the InChIKey of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GSWVDHFQSNSDQY-LWPABBACSA-N. The full InChI is InChI=1S/C22H25N7O5S3.C2HF3O2/c1-10-15(27-22(24)36-10)17(28-34)19(30)26-16-12-2-3-14(18(21(32)33)29(12)20(16)31)37-13-4-6-25-8-11(13)9-35-7-5-23;3-2(4,5)1(6)7/h4,6,8,12,16,34H,2-3,5,7,9,23H2,1H3,(H2,24,27)(H,26,30)(H,32,33);(H,6,7)/t12?,16-;/m1./s1.

What are the key properties of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 677.71 g/mol, XLogP of 2.01, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173088674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).