(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H26N6O7S3 — CID 71465734

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 71465734) has the molecular formula C23H26N6O7S3 and a molecular weight of 594.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 71465734
• Molecular Formula: C23H26N6O7S3
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.10
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cc(NS(C)(=O)=O)c(C)cc3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H26N6O7S3/c1-10-5-11(2)14(28-39(4,34)35)7-12(10)6-13-8-37-21-17(20(31)29(21)18(13)22(32)33)26-19(30)16(27-36-3)15-9-38-23(24)25-15/h5,7,9,17,21,28H,6,8H2,1-4H3,(H2,24,25)(H,26,30)(H,32,33)/b27-16+/t17-,21-/m1/s1
• InChIKey: KBJQVQYPXJPEKQ-KJXIDEHUSA-N
• XLogP: 1.05
• TPSA: 193.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 71465734) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cc(NS(C)(=O)=O)c(C)cc3C)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is KBJQVQYPXJPEKQ-KJXIDEHUSA-N. The full InChI is InChI=1S/C23H26N6O7S3/c1-10-5-11(2)14(28-39(4,34)35)7-12(10)6-13-8-37-21-17(20(31)29(21)18(13)22(32)33)26-19(30)16(27-36-3)15-9-38-23(24)25-15/h5,7,9,17,21,28H,6,8H2,1-4H3,(H2,24,25)(H,26,30)(H,32,33)/b27-16+/t17-,21-/m1/s1.

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 594.70 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(methanesulfonamido)-2,4-dimethylphenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 71465734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).