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

C12H13F3N2O5S3 — CID 54473695

IUPAC(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)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)C(F)(F)F)[C@@H]2SC1
InChIInChI=1S/C12H13F3N2O5S3/c1-23-2-5-3-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)4-25(22)12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-,25?/m0/s1
InChIKeyXKBMXPKZGNNLLP-QTODZOGXSA-N
MW418.44 g/mol
LogP0.36
Rot. Bonds6

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

(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54473695) has the molecular formula C12H13F3N2O5S3 and a molecular weight of 418.44 g/mol. Its IUPAC name is (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54473695
Molecular FormulaC12H13F3N2O5S3
Molecular Weight418.44 g/mol
Exact Mass417.99
IUPAC Name(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)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)C(F)(F)F)[C@@H]2SC1
InChIInChI=1S/C12H13F3N2O5S3/c1-23-2-5-3-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)4-25(22)12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-,25?/m0/s1
InChIKeyXKBMXPKZGNNLLP-QTODZOGXSA-N
XLogP0.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54199759
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70613804
(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54327427
(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790284
(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,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
(6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150094548
(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
(6S)-3-(methoxymethyl)-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54189631
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54234435

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54473695) is (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)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)C(F)(F)F)[C@@H]2SC1.
What is the InChIKey of (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XKBMXPKZGNNLLP-QTODZOGXSA-N. The full InChI is InChI=1S/C12H13F3N2O5S3/c1-23-2-5-3-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)4-25(22)12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-,25?/m0/s1.
What are the key properties of (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 418.44 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54473695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).