(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H11F3N2O8S — CID 57218733

IUPAC(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-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)C(F)(F)F)C2S(=O)(=O)C1
InChIInChI=1S/C12H11F3N2O8S/c1-4(18)25-2-5-3-26(23,24)9-6(16-11(22)12(13,14)15)8(19)17(9)7(5)10(20)21/h6,9H,2-3H2,1H3,(H,16,22)(H,20,21)/t6-,9?/m0/s1
InChIKeyZRXXSPYRRMQBEB-AADKRJSRSA-N
MW400.29 g/mol
LogP-1.47
Rot. Bonds4

About (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57218733) has the molecular formula C12H11F3N2O8S and a molecular weight of 400.29 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57218733
Molecular FormulaC12H11F3N2O8S
Molecular Weight400.29 g/mol
Exact Mass400.02
IUPAC Name(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-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)C(F)(F)F)C2S(=O)(=O)C1
InChIInChI=1S/C12H11F3N2O8S/c1-4(18)25-2-5-3-26(23,24)9-6(16-11(22)12(13,14)15)8(19)17(9)7(5)10(20)21/h6,9H,2-3H2,1H3,(H,16,22)(H,20,21)/t6-,9?/m0/s1
InChIKeyZRXXSPYRRMQBEB-AADKRJSRSA-N
XLogP-1.47
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710923
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150064685
lithium (6S,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665303
[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54277597
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981
(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid
CID 11743238
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12922763
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57218733) is (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-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)C(F)(F)F)C2S(=O)(=O)C1.
What is the InChIKey of (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZRXXSPYRRMQBEB-AADKRJSRSA-N. The full InChI is InChI=1S/C12H11F3N2O8S/c1-4(18)25-2-5-3-26(23,24)9-6(16-11(22)12(13,14)15)8(19)17(9)7(5)10(20)21/h6,9H,2-3H2,1H3,(H,16,22)(H,20,21)/t6-,9?/m0/s1.
What are the key properties of (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 400.29 g/mol, XLogP of -1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57218733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).