(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

C18H16Cl2N2O5S2 — CID 22800026

IUPAC(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=S)Cc3cc(Cl)cc(Cl)c3)[C@H]2SC1
InChIInChI=1S/C18H16Cl2N2O5S2/c1-8(23)27-6-10-7-29-17-14(16(24)22(17)15(10)18(25)26)21-13(28)4-9-2-11(19)5-12(20)3-9/h2-3,5,14,17H,4,6-7H2,1H3,(H,21,28)(H,25,26)/t14-,17-/m1/s1
InChIKeyCNEJGQGFGTUAAC-RHSMWYFYSA-N
MW475.38 g/mol
LogP2.64
Rot. Bonds6

About (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

(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 (PubChem CID 22800026) has the molecular formula C18H16Cl2N2O5S2 and a molecular weight of 475.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22800026
Molecular FormulaC18H16Cl2N2O5S2
Molecular Weight475.38 g/mol
Exact Mass473.99
IUPAC Name(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=S)Cc3cc(Cl)cc(Cl)c3)[C@H]2SC1
InChIInChI=1S/C18H16Cl2N2O5S2/c1-8(23)27-6-10-7-29-17-14(16(24)22(17)15(10)18(25)26)21-13(28)4-9-2-11(19)5-12(20)3-9/h2-3,5,14,17H,4,6-7H2,1H3,(H,21,28)(H,25,26)/t14-,17-/m1/s1
InChIKeyCNEJGQGFGTUAAC-RHSMWYFYSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=S)Cc3cc(Cl)cc(Cl)c3)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is CNEJGQGFGTUAAC-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S2/c1-8(23)27-6-10-7-29-17-14(16(24)22(17)15(10)18(25)26)21-13(28)4-9-2-11(19)5-12(20)3-9/h2-3,5,14,17H,4,6-7H2,1H3,(H,21,28)(H,25,26)/t14-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(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 has a molecular weight of 475.38 g/mol, XLogP of 2.64, 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-(3,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).