(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N4O6S2 — CID 22810994

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22810994) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22810994
• Molecular Formula: C15H16N4O6S2
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.05
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCOC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C15H16N4O6S2/c1-2-3-25-7-5-26-13-8(12(22)19(13)9(7)14(23)24)18-11(21)10(20)6-4-27-15(16)17-6/h4,8,13H,2-3,5H2,1H3,(H2,16,17)(H,18,21)(H,23,24)/t8?,13-/m0/s1
• InChIKey: ADMXHQZWRXMNNS-RLROJCQXSA-N
• XLogP: 0.03
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22810994) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCOC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=O)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is ADMXHQZWRXMNNS-RLROJCQXSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-2-3-25-7-5-26-13-8(12(22)19(13)9(7)14(23)24)18-11(21)10(20)6-4-27-15(16)17-6/h4,8,13H,2-3,5H2,1H3,(H2,16,17)(H,18,21)(H,23,24)/t8?,13-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-3-propoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22810994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).