(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800027) has the molecular formula C18H16ClFN2O5S2 and a molecular weight of 458.92 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	22800027
Molecular Formula	C18H16ClFN2O5S2
Molecular Weight	458.92 g/mol
Exact Mass	458.02
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=S)Cc3ccc(F)c(Cl)c3)[C@H]2SC1
InChI	InChI=1S/C18H16ClFN2O5S2/c1-8(23)27-6-10-7-29-17-14(16(24)22(17)15(10)18(25)26)21-13(28)5-9-2-3-12(20)11(19)4-9/h2-4,14,17H,5-7H2,1H3,(H,21,28)(H,25,26)/t14-,17-/m1/s1
InChIKey	IRIHAWPGWXCIOM-RHSMWYFYSA-N
XLogP	2.12
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.92
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800027) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=S)Cc3ccc(F)c(Cl)c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IRIHAWPGWXCIOM-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S2/c1-8(23)27-6-10-7-29-17-14(16(24)22(17)15(10)18(25)26)21-13(28)5-9-2-3-12(20)11(19)4-9/h2-4,14,17H,5-7H2,1H3,(H,21,28)(H,25,26)/t14-,17-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 458.92 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).