(6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N5O5S2 — CID 22798809

About (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22798809) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22798809
• Molecular Formula: C20H21N5O5S2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.10
• IUPAC Name: (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=S)N3CCNC3=O)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C20H21N5O5S2/c1-10-9-32-17-13(16(27)25(17)14(10)18(28)29)22-15(26)12(11-5-3-2-4-6-11)23-20(31)24-8-7-21-19(24)30/h2-6,12-13,17H,7-9H2,1H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t12?,13?,17-/m0/s1
• InChIKey: XFJUCYVHCHOVBJ-FVKWTLKZSA-N
• XLogP: 0.39
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22798809) is (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=S)N3CCNC3=O)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XFJUCYVHCHOVBJ-FVKWTLKZSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-10-9-32-17-13(16(27)25(17)14(10)18(28)29)22-15(26)12(11-5-3-2-4-6-11)23-20(31)24-8-7-21-19(24)30/h2-6,12-13,17H,7-9H2,1H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t12?,13?,17-/m0/s1.

What are the key properties of (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22798809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).