(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C20H16FN7O4S4 — CID 139718632

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718632) has the molecular formula C20H16FN7O4S4 and a molecular weight of 565.66 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139718632
• Molecular Formula: C20H16FN7O4S4
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.01
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: C[n+]1ccc2cc(C3=C(C(=O)[S-])N4C(=O)[C@@H](NC(=O)/C(=N\OCF)c5nsc(N)n5)[C@H]4SC3)sc2c1
• InChI: InChI=1S/C20H16FN7O4S4/c1-27-3-2-8-4-10(35-11(8)5-27)9-6-34-18-13(17(30)28(18)14(9)19(31)33)23-16(29)12(25-32-7-21)15-24-20(22)36-26-15/h2-5,13,18H,6-7H2,1H3,(H3-,22,23,24,26,29,31,33)/b25-12-/t13-,18-/m1/s1
• InChIKey: VGZPMEGYQWZULE-FKUTWSMPSA-N
• XLogP: 0.69
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718632) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is C[n+]1ccc2cc(C3=C(C(=O)[S-])N4C(=O)[C@@H](NC(=O)/C(=N\OCF)c5nsc(N)n5)[C@H]4SC3)sc2c1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is VGZPMEGYQWZULE-FKUTWSMPSA-N. The full InChI is InChI=1S/C20H16FN7O4S4/c1-27-3-2-8-4-10(35-11(8)5-27)9-6-34-18-13(17(30)28(18)14(9)19(31)33)23-16(29)12(25-32-7-21)15-24-20(22)36-26-15/h2-5,13,18H,6-7H2,1H3,(H3-,22,23,24,26,29,31,33)/b25-12-/t13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 565.66 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(6-methylthieno[2,3-c]pyridin-6-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139718632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).