(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C15H13N7O4S4 — CID 139780333

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139780333) has the molecular formula C15H13N7O4S4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139780333
• Molecular Formula: C15H13N7O4S4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 482.99
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nncs3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C15H13N7O4S4/c1-26-21-7(6-3-29-15(16)18-6)10(23)19-8-12(24)22-9(14(25)27)5(2-28-13(8)22)11-20-17-4-30-11/h3-4,8,13H,2H2,1H3,(H2,16,18)(H,19,23)(H,25,27)/t8-,13-/m1/s1
• InChIKey: VPOCOGJDZIKPLC-AMIZOPFISA-N
• XLogP: 0.19
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139780333) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nncs3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is VPOCOGJDZIKPLC-AMIZOPFISA-N. The full InChI is InChI=1S/C15H13N7O4S4/c1-26-21-7(6-3-29-15(16)18-6)10(23)19-8-12(24)22-9(14(25)27)5(2-28-13(8)22)11-20-17-4-30-11/h3-4,8,13H,2H2,1H3,(H2,16,18)(H,19,23)(H,25,27)/t8-,13-/m1/s1.

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 483.58 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139780333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).