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

C22H22F3N7O5S3 — CID 89091891

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

3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89091891) has the molecular formula C22H22F3N7O5S3 and a molecular weight of 617.66 g/mol. Its IUPAC name is 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89091891
• Molecular Formula: C22H22F3N7O5S3
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.08
• IUPAC Name: 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nc(N)sc3C(F)(F)F)C2CC1
• InChI: InChI=1S/C22H22F3N7O5S3/c23-22(24,25)17-14(30-21(27)40-17)15(31-37)18(33)29-13-10-3-4-12(16(20(35)36)32(10)19(13)34)39-11-2-1-6-28-9(11)8-38-7-5-26/h1-2,6,10,13,37H,3-5,7-8,26H2,(H2,27,30)(H,29,33)(H,35,36)/b31-15-
• InChIKey: TVJWUYQDTALFST-BVMLUPFRSA-N
• XLogP: 2.09
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89091891) is 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nc(N)sc3C(F)(F)F)C2CC1.

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

The InChIKey is TVJWUYQDTALFST-BVMLUPFRSA-N. The full InChI is InChI=1S/C22H22F3N7O5S3/c23-22(24,25)17-14(30-21(27)40-17)15(31-37)18(33)29-13-10-3-4-12(16(20(35)36)32(10)19(13)34)39-11-2-1-6-28-9(11)8-38-7-5-26/h1-2,6,10,13,37H,3-5,7-8,26H2,(H2,27,30)(H,29,33)(H,35,36)/b31-15-.

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

3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 617.66 g/mol, XLogP of 2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89091891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).