(6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H22N4O6S2 — CID 70617438

About (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70617438) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70617438
• Molecular Formula: C19H22N4O6S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.10
• IUPAC Name: (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NN=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1
• InChI: InChI=1S/C19H22N4O6S2/c1-19(2,3)29-18(28)22-20-8-10-9-31-16-13(15(25)23(16)14(10)17(26)27)21-12(24)7-11-5-4-6-30-11/h4-6,8,13,16H,7,9H2,1-3H3,(H,21,24)(H,22,28)(H,26,27)/t13?,16-/m0/s1
• InChIKey: IKFHRPMHXGZGEG-VYIIXAMBSA-N
• XLogP: 1.54
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70617438) is (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NN=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IKFHRPMHXGZGEG-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-19(2,3)29-18(28)22-20-8-10-9-31-16-13(15(25)23(16)14(10)17(26)27)21-12(24)7-11-5-4-6-30-11/h4-6,8,13,16H,7,9H2,1-3H3,(H,21,24)(H,22,28)(H,26,27)/t13?,16-/m0/s1.

What are the key properties of (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70617438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).