(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

C13H15F3N2O4S3 — CID 54199759

IUPAC(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
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)CF)[C@@H]2SC1
InChIInChI=1S/C13H15F3N2O4S3/c1-23-2-6-3-24-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-25-13(15,16)5-14/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m0/s1
InChIKeyPOJXABCGIVUNIT-LYNSQETBSA-N
MW416.47 g/mol
LogP1.38
Rot. Bonds8

About (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

(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 (PubChem CID 54199759) has the molecular formula C13H15F3N2O4S3 and a molecular weight of 416.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54199759
Molecular FormulaC13H15F3N2O4S3
Molecular Weight416.47 g/mol
Exact Mass416.01
IUPAC Name(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
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)CF)[C@@H]2SC1
InChIInChI=1S/C13H15F3N2O4S3/c1-23-2-6-3-24-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-25-13(15,16)5-14/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m0/s1
InChIKeyPOJXABCGIVUNIT-LYNSQETBSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
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
(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)-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
8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21315137
disodium;(6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173450292
(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
disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173449985

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)CF)[C@@H]2SC1.
What is the InChIKey of (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?
The InChIKey is POJXABCGIVUNIT-LYNSQETBSA-N. The full InChI is InChI=1S/C13H15F3N2O4S3/c1-23-2-6-3-24-11-8(10(20)18(11)9(6)12(21)22)17-7(19)4-25-13(15,16)5-14/h8,11H,2-5H2,1H3,(H,17,19)(H,21,22)/t8?,11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.47 g/mol, XLogP of 1.38, 8 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-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54199759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).