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

C17H15N7O5S4 — CID 139640185

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139640185) has the molecular formula C17H15N7O5S4 and a molecular weight of 525.62 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139640185
• Molecular Formula: C17H15N7O5S4
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.00
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cnns3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H15N7O5S4/c1-29-22-10(8-6-32-17(18)20-8)13(25)21-11-14(26)24-12(16(27)28)7(5-31-15(11)24)2-3-30-9-4-19-23-33-9/h2-4,6,11,15H,5H2,1H3,(H2,18,20)(H,21,25)(H,27,28)/b3-2+,22-10?/t11-,15-/m1/s1
• InChIKey: HNCIIHLICPOMQF-FOZVVTHCSA-N
• XLogP: 0.97
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	0.97
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'}

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-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139640185) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cnns3)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-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HNCIIHLICPOMQF-FOZVVTHCSA-N. The full InChI is InChI=1S/C17H15N7O5S4/c1-29-22-10(8-6-32-17(18)20-8)13(25)21-11-14(26)24-12(16(27)28)7(5-31-15(11)24)2-3-30-9-4-19-23-33-9/h2-4,6,11,15H,5H2,1H3,(H2,18,20)(H,21,25)(H,27,28)/b3-2+,22-10?/t11-,15-/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-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(E)-2-(thiadiazol-5-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).