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

C18H16ClFN2O6S2 — CID 54389549

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc(F)c(Cl)c3)[C@H]2SC1
InChIInChI=1S/C18H16ClFN2O6S2/c1-8(23)28-5-9-6-30-17-14(16(25)22(17)15(9)18(26)27)21-13(24)7-29-10-2-3-12(20)11(19)4-10/h2-4,14,17H,5-7H2,1H3,(H,21,24)(H,26,27)/t14-,17-/m1/s1
InChIKeyVFQOIZLJAQGMCH-RHSMWYFYSA-N
MW474.92 g/mol
LogP1.87
Rot. Bonds7

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]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)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54389549) has the molecular formula C18H16ClFN2O6S2 and a molecular weight of 474.92 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]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)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54389549
Molecular FormulaC18H16ClFN2O6S2
Molecular Weight474.92 g/mol
Exact Mass474.01
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc(F)c(Cl)c3)[C@H]2SC1
InChIInChI=1S/C18H16ClFN2O6S2/c1-8(23)28-5-9-6-30-17-14(16(25)22(17)15(9)18(26)27)21-13(24)7-29-10-2-3-12(20)11(19)4-10/h2-4,14,17H,5-7H2,1H3,(H,21,24)(H,26,27)/t14-,17-/m1/s1
InChIKeyVFQOIZLJAQGMCH-RHSMWYFYSA-N
XLogP1.87
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]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)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54389549) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]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)sulfanylacetyl]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)sulfanylacetyl]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(=O)CSc3ccc(F)c(Cl)c3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VFQOIZLJAQGMCH-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H16ClFN2O6S2/c1-8(23)28-5-9-6-30-17-14(16(25)22(17)15(9)18(26)27)21-13(24)7-29-10-2-3-12(20)11(19)4-10/h2-4,14,17H,5-7H2,1H3,(H,21,24)(H,26,27)/t14-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]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)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 474.92 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54389549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).