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

C18H15Cl2FN2O5S2 — CID 22800023

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]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(=S)Cc3cc(F)c(Cl)cc3Cl)[C@H]2SC1
InChIInChI=1S/C18H15Cl2FN2O5S2/c1-7(24)28-5-9-6-30-17-14(16(25)23(17)15(9)18(26)27)22-13(29)3-8-2-12(21)11(20)4-10(8)19/h2,4,14,17H,3,5-6H2,1H3,(H,22,29)(H,26,27)/t14-,17-/m1/s1
InChIKeySDVXEPHCLBVIFR-RHSMWYFYSA-N
MW493.37 g/mol
LogP2.78
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800023) has the molecular formula C18H15Cl2FN2O5S2 and a molecular weight of 493.37 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-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-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22800023
Molecular FormulaC18H15Cl2FN2O5S2
Molecular Weight493.37 g/mol
Exact Mass491.98
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]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(=S)Cc3cc(F)c(Cl)cc3Cl)[C@H]2SC1
InChIInChI=1S/C18H15Cl2FN2O5S2/c1-7(24)28-5-9-6-30-17-14(16(25)23(17)15(9)18(26)27)22-13(29)3-8-2-12(21)11(20)4-10(8)19/h2,4,14,17H,3,5-6H2,1H3,(H,22,29)(H,26,27)/t14-,17-/m1/s1
InChIKeySDVXEPHCLBVIFR-RHSMWYFYSA-N
XLogP2.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68239195
(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
methyl (6R)-3-(acetyloxymethyl)-7-amino-4-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70496023
methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70496024
(6R)-trans-3-chloromethyl-7-[(2,5-dichlorophenyl)thioacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21969808
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794056
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064
(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794668
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800024
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800025
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800026
(6S)-3-(carbamoyloxymethyl)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809317

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-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-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800023) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-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-(2,4-dichloro-5-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-(2,4-dichloro-5-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)Cc3cc(F)c(Cl)cc3Cl)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SDVXEPHCLBVIFR-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O5S2/c1-7(24)28-5-9-6-30-17-14(16(25)23(17)15(9)18(26)27)22-13(29)3-8-2-12(21)11(20)4-10(8)19/h2,4,14,17H,3,5-6H2,1H3,(H,22,29)(H,26,27)/t14-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.37 g/mol, XLogP of 2.78, 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-(2,4-dichloro-5-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).