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

C25H28N6O6S3 — CID 71465732

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 71465732) has the molecular formula C25H28N6O6S3 and a molecular weight of 604.74 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 71465732
• Molecular Formula: C25H28N6O6S3
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.12
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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(Cc3cccc(N(C(=O)CS)C(C)C)c3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C25H28N6O6S3/c1-12(2)30(17(32)9-38)15-6-4-5-13(8-15)7-14-10-39-23-19(22(34)31(23)20(14)24(35)36)28-21(33)18(29-37-3)16-11-40-25(26)27-16/h4-6,8,11-12,19,23,38H,7,9-10H2,1-3H3,(H2,26,27)(H,28,33)(H,35,36)/b29-18+/t19-,23-/m1/s1
• InChIKey: SGCDPBOSLBNRAN-KDYRFCRQSA-N
• XLogP: 1.73
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	1.73
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'}, {'alert_name': 'thiol_2', '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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 71465732) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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(Cc3cccc(N(C(=O)CS)C(C)C)c3)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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SGCDPBOSLBNRAN-KDYRFCRQSA-N. The full InChI is InChI=1S/C25H28N6O6S3/c1-12(2)30(17(32)9-38)15-6-4-5-13(8-15)7-14-10-39-23-19(22(34)31(23)20(14)24(35)36)28-21(33)18(29-37-3)16-11-40-25(26)27-16/h4-6,8,11-12,19,23,38H,7,9-10H2,1-3H3,(H2,26,27)(H,28,33)(H,35,36)/b29-18+/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.74 g/mol, XLogP of 1.73, 10 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]-8-oxo-3-[[3-[propan-2-yl-(2-sulfanylacetyl)amino]phenyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 71465732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).