trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H19N5O3S3Si — CID 20758028

IUPACtrimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[Si](C)(C)OC(=O)C1=C(SCSc2cn[nH]n2)CS[C@H]2C(N)C(=O)N12
InChIInChI=1S/C13H19N5O3S3Si/c1-25(2,3)21-13(20)10-7(23-6-24-8-4-15-17-16-8)5-22-12-9(14)11(19)18(10)12/h4,9,12H,5-6,14H2,1-3H3,(H,15,16,17)/t9?,12-/m0/s1
InChIKeyXBFCYUNUDLOPDT-ACGXKRRESA-N
MW417.61 g/mol
LogP1.42
Rot. Bonds6

About trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 20758028) has the molecular formula C13H19N5O3S3Si and a molecular weight of 417.61 g/mol. Its IUPAC name is trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID20758028
Molecular FormulaC13H19N5O3S3Si
Molecular Weight417.61 g/mol
Exact Mass417.04
IUPAC Nametrimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[Si](C)(C)OC(=O)C1=C(SCSc2cn[nH]n2)CS[C@H]2C(N)C(=O)N12
InChIInChI=1S/C13H19N5O3S3Si/c1-25(2,3)21-13(20)10-7(23-6-24-8-4-15-17-16-8)5-22-12-9(14)11(19)18(10)12/h4,9,12H,5-6,14H2,1-3H3,(H,15,16,17)/t9?,12-/m0/s1
InChIKeyXBFCYUNUDLOPDT-ACGXKRRESA-N
XLogP1.42
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54176632
(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10027669
(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22888005
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18651947
(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68864745
ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 87932568
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56629738
(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57266798
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139780121

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 20758028) is trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[Si](C)(C)OC(=O)C1=C(SCSc2cn[nH]n2)CS[C@H]2C(N)C(=O)N12.
What is the InChIKey of trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is XBFCYUNUDLOPDT-ACGXKRRESA-N. The full InChI is InChI=1S/C13H19N5O3S3Si/c1-25(2,3)21-13(20)10-7(23-6-24-8-4-15-17-16-8)5-22-12-9(14)11(19)18(10)12/h4,9,12H,5-6,14H2,1-3H3,(H,15,16,17)/t9?,12-/m0/s1.
What are the key properties of trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 417.61 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (6S)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 20758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).