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

C11H11F3N2O4S2 — CID 54362234

IUPAC(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1
InChIInChI=1S/C11H11F3N2O4S2/c1-4-2-21-9-6(8(18)16(9)7(4)10(19)20)15-5(17)3-22-11(12,13)14/h6,9H,2-3H2,1H3,(H,15,17)(H,19,20)/t6?,9-/m0/s1
InChIKeyUNHRCAJQMBWKCH-HSOSERFQSA-N
MW356.35 g/mol
LogP1.00
Rot. Bonds4

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

(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54362234) has the molecular formula C11H11F3N2O4S2 and a molecular weight of 356.35 g/mol. Its IUPAC name is (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54362234
Molecular FormulaC11H11F3N2O4S2
Molecular Weight356.35 g/mol
Exact Mass356.01
IUPAC Name(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1
InChIInChI=1S/C11H11F3N2O4S2/c1-4-2-21-9-6(8(18)16(9)7(4)10(19)20)15-5(17)3-22-11(12,13)14/h6,9H,2-3H2,1H3,(H,15,17)(H,19,20)/t6?,9-/m0/s1
InChIKeyUNHRCAJQMBWKCH-HSOSERFQSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(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
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
sodium;hydride;(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173000812
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 154723746
(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54376817
7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 85140449
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638902
(6R)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151895869
(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-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1.
What is the InChIKey of (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UNHRCAJQMBWKCH-HSOSERFQSA-N. The full InChI is InChI=1S/C11H11F3N2O4S2/c1-4-2-21-9-6(8(18)16(9)7(4)10(19)20)15-5(17)3-22-11(12,13)14/h6,9H,2-3H2,1H3,(H,15,17)(H,19,20)/t6?,9-/m0/s1.
What are the key properties of (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 356.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54362234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).