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

C22H18FN7O4S4 — CID 139718619

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718619) has the molecular formula C22H18FN7O4S4 and a molecular weight of 591.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139718619
• Molecular Formula: C22H18FN7O4S4
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: C[n+]1cccc(-c2csc(C3=C(C(=O)[S-])N4C(=O)[C@@H](NC(=O)/C(=N\OCF)c5nsc(N)n5)[C@H]4SC3)c2)c1
• InChI: InChI=1S/C22H18FN7O4S4/c1-29-4-2-3-10(6-29)11-5-13(36-7-11)12-8-37-20-15(19(32)30(20)16(12)21(33)35)25-18(31)14(27-34-9-23)17-26-22(24)38-28-17/h2-7,15,20H,8-9H2,1H3,(H3-,24,25,26,28,31,33,35)/b27-14-/t15-,20-/m1/s1
• InChIKey: VQBGBBQNKGGNNK-VLVNJEAVSA-N
• XLogP: 1.21
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	1.21
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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718619) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is C[n+]1cccc(-c2csc(C3=C(C(=O)[S-])N4C(=O)[C@@H](NC(=O)/C(=N\OCF)c5nsc(N)n5)[C@H]4SC3)c2)c1.

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

The InChIKey is VQBGBBQNKGGNNK-VLVNJEAVSA-N. The full InChI is InChI=1S/C22H18FN7O4S4/c1-29-4-2-3-10(6-29)11-5-13(36-7-11)12-8-37-20-15(19(32)30(20)16(12)21(33)35)25-18(31)14(27-34-9-23)17-26-22(24)38-28-17/h2-7,15,20H,8-9H2,1H3,(H3-,24,25,26,28,31,33,35)/b27-14-/t15-,20-/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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 591.70 g/mol, XLogP of 1.21, 8 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-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139718619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).