tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H27N7O6S3 — CID 54376110

About tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54376110) has the molecular formula C25H27N7O6S3 and a molecular weight of 617.74 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54376110
• Molecular Formula: C25H27N7O6S3
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.12
• IUPAC Name: tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CN3SNc4ccccc4C3=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C25H27N7O6S3/c1-25(2,3)38-23(36)18-12(9-31-20(34)13-7-5-6-8-14(13)30-41-31)10-39-22-17(21(35)32(18)22)28-19(33)16(29-37-4)15-11-40-24(26)27-15/h5-8,11,17,22,30H,9-10H2,1-4H3,(H2,26,27)(H,28,33)/t17-,22-/m1/s1
• InChIKey: UWOWUTNIKOXAGS-VGOFRKELSA-N
• XLogP: 2.20
• TPSA: 168.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54376110) is tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CN3SNc4ccccc4C3=O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UWOWUTNIKOXAGS-VGOFRKELSA-N. The full InChI is InChI=1S/C25H27N7O6S3/c1-25(2,3)38-23(36)18-12(9-31-20(34)13-7-5-6-8-14(13)30-41-31)10-39-22-17(21(35)32(18)22)28-19(33)16(29-37-4)15-11-40-24(26)27-15/h5-8,11,17,22,30H,9-10H2,1-4H3,(H2,26,27)(H,28,33)/t17-,22-/m1/s1.

What are the key properties of tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 617.74 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4-oxo-1H-2,1,3-benzothiadiazin-3-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54376110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).