1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C23H31N5O8S2 — CID 173422368

About 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 173422368) has the molecular formula C23H31N5O8S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

• Compound Name: 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• PubChem CID: 173422368
• Molecular Formula: C23H31N5O8S2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.16
• IUPAC Name: 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C=CC(C(=O)OC(COC(C)C)COC(C)C)S[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C23H31N5O8S2/c1-12(2)34-8-14(9-35-13(3)4)36-22(32)16-6-7-28-20(31)18(21(28)38-16)26-19(30)17(27-33-5)15-10-37-23(25-15)24-11-29/h6-7,10-14,16,18,21H,8-9H2,1-5H3,(H,26,30)(H,24,25,29)/t16?,18?,21-/m1/s1
• InChIKey: NCIFLZRCNMRYOO-QYGXFBIXSA-N
• XLogP: 1.11
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The IUPAC name of 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 173422368) is 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

What is the SMILES notation for 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The canonical SMILES for 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is CON=C(C(=O)NC1C(=O)N2C=CC(C(=O)OC(COC(C)C)COC(C)C)S[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The InChIKey is NCIFLZRCNMRYOO-QYGXFBIXSA-N. The full InChI is InChI=1S/C23H31N5O8S2/c1-12(2)34-8-14(9-35-13(3)4)36-22(32)16-6-7-28-20(31)18(21(28)38-16)26-19(30)17(27-33-5)15-10-37-23(25-15)24-11-29/h6-7,10-14,16,18,21H,8-9H2,1-5H3,(H,26,30)(H,24,25,29)/t16?,18?,21-/m1/s1.

What are the key properties of 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 1.11, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 173422368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).