(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15N5O7S3 — CID 88501730

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88501730) has the molecular formula C17H15N5O7S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88501730
• Molecular Formula: C17H15N5O7S3
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.01
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-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(SC3=CC(=O)OC3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H15N5O7S3/c1-28-21-10(7-4-31-17(18)19-7)13(24)20-11-14(25)22-12(16(26)27)8(5-30-15(11)22)32-6-2-9(23)29-3-6/h2,4,11,15H,3,5H2,1H3,(H2,18,19)(H,20,24)(H,26,27)/b21-10-/t11-,15+/m1/s1
• InChIKey: XRKUFKKUGDQEEE-ZDEVNTADSA-N
• XLogP: -0.05
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	-0.05
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'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88501730) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-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(SC3=CC(=O)OC3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is XRKUFKKUGDQEEE-ZDEVNTADSA-N. The full InChI is InChI=1S/C17H15N5O7S3/c1-28-21-10(7-4-31-17(18)19-7)13(24)20-11-14(25)22-12(16(26)27)8(5-30-15(11)22)32-6-2-9(23)29-3-6/h2,4,11,15H,3,5H2,1H3,(H2,18,19)(H,20,24)(H,26,27)/b21-10-/t11-,15+/m1/s1.

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88501730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).