(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H15F3N2O6S3 — CID 151379845

IUPAC(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C13H15F3N2O6S3/c1-25-2-6-3-26-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-27(23,24)5-13(14,15)16/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m1/s1
InChIKeyOSEICXPCIHVWHK-QHDYGNBISA-N
MW448.47 g/mol
LogP0.07
Rot. Bonds7

About (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151379845) has the molecular formula C13H15F3N2O6S3 and a molecular weight of 448.47 g/mol. Its IUPAC name is (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID151379845
Molecular FormulaC13H15F3N2O6S3
Molecular Weight448.47 g/mol
Exact Mass448.00
IUPAC Name(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C13H15F3N2O6S3/c1-25-2-6-3-26-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-27(23,24)5-13(14,15)16/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m1/s1
InChIKeyOSEICXPCIHVWHK-QHDYGNBISA-N
XLogP0.07
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

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CID 90672862
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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151379845) is (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1.
What is the InChIKey of (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OSEICXPCIHVWHK-QHDYGNBISA-N. The full InChI is InChI=1S/C13H15F3N2O6S3/c1-25-2-6-3-26-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-27(23,24)5-13(14,15)16/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m1/s1.
What are the key properties of (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151379845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).