(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13138044) has the molecular formula C17H13FN6O5S2 and a molecular weight of 464.46 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	13138044
Molecular Formula	C17H13FN6O5S2
Molecular Weight	464.46 g/mol
Exact Mass	464.04
IUPAC Name	(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	Nc1nc(/C(=N/Oc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)ns1
InChI	InChI=1S/C17H13FN6O5S2/c18-7-1-3-8(4-2-7)29-22-10(12-21-17(19)31-23-12)13(25)20-11-14(26)24-9(16(27)28)5-6-30-15(11)24/h1-5,11,15H,6H2,(H,20,25)(H,27,28)(H2,19,21,23)/b22-10-/t11?,15-/m1/s1
InChIKey	ODNTWRXYUSRONW-NCCBETNOSA-N
XLogP	0.41
TPSA	160.10 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13138044) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/Oc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)ns1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ODNTWRXYUSRONW-NCCBETNOSA-N. The full InChI is InChI=1S/C17H13FN6O5S2/c18-7-1-3-8(4-2-7)29-22-10(12-21-17(19)31-23-12)13(25)20-11-14(26)24-9(16(27)28)5-6-30-15(11)24/h1-5,11,15H,6H2,(H,20,25)(H,27,28)(H2,19,21,23)/b22-10-/t11?,15-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 464.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13138044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).