(6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N7O7S4 — CID 139757541

About (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139757541) has the molecular formula C16H17N7O7S4 and a molecular weight of 547.62 g/mol. Its IUPAC name is (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139757541
• Molecular Formula: C16H17N7O7S4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.01
• IUPAC Name: (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CS(=O)(=O)/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C16H17N7O7S4/c1-34(29,30)22-8(17)2-3-31-7-5-32-14-10(13(25)23(14)11(7)15(26)27)20-12(24)9(21-28)6-4-33-16(18)19-6/h2-4,10,14,28H,5H2,1H3,(H2,17,22)(H2,18,19)(H,20,24)(H,26,27)/b3-2+,21-9-/t10?,14-/m1/s1
• InChIKey: HAOXDXONUNVPRZ-NUAKMEPZSA-N
• XLogP: -0.84
• TPSA: 230.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139757541) is (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CS(=O)(=O)/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.

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

The InChIKey is HAOXDXONUNVPRZ-NUAKMEPZSA-N. The full InChI is InChI=1S/C16H17N7O7S4/c1-34(29,30)22-8(17)2-3-31-7-5-32-14-10(13(25)23(14)11(7)15(26)27)20-12(24)9(21-28)6-4-33-16(18)19-6/h2-4,10,14,28H,5H2,1H3,(H2,17,22)(H2,18,19)(H,20,24)(H,26,27)/b3-2+,21-9-/t10?,14-/m1/s1.

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

(6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 547.62 g/mol, XLogP of -0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E,3Z)-3-amino-3-methylsulfonyliminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139757541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).