(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C17H19N5O6S2 — CID 173389550

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173389550) has the molecular formula C17H19N5O6S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173389550
• Molecular Formula: C17H19N5O6S2
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.08
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: CC(C)CON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C17H19N5O6S2/c1-8(2)4-28-21-11(10-6-30-17(19-10)18-7-23)13(24)20-12-14(25)22-3-9(16(26)27)5-29-15(12)22/h3,6-8,12,15H,4-5H2,1-2H3,(H,20,24)(H,26,27)(H,18,19,23)/t12?,15-/m1/s1
• InChIKey: VWVSPXSVKSWDKT-WPZCJLIBSA-N
• XLogP: 0.46
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173389550) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC(C)CON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The InChIKey is VWVSPXSVKSWDKT-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H19N5O6S2/c1-8(2)4-28-21-11(10-6-30-17(19-10)18-7-23)13(24)20-12-14(25)22-3-9(16(26)27)5-29-15(12)22/h3,6-8,12,15H,4-5H2,1-2H3,(H,20,24)(H,26,27)(H,18,19,23)/t12?,15-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173389550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).