tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C15H19F3N4O3S3 — CID 70609745

IUPACtert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(CSc2nnc(C(F)(F)F)s2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C15H19F3N4O3S3/c1-13(2,3)25-11(24)14(4-22-8(23)7(19)9(22)26-5-14)6-27-12-21-20-10(28-12)15(16,17)18/h7,9H,4-6,19H2,1-3H3/t7?,9-,14?/m1/s1
InChIKeyBBMTURUIAXPXLR-RCIBXWMZSA-N
MW456.54 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70609745) has the molecular formula C15H19F3N4O3S3 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70609745
Molecular FormulaC15H19F3N4O3S3
Molecular Weight456.54 g/mol
Exact Mass456.06
IUPAC Nametert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(CSc2nnc(C(F)(F)F)s2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C15H19F3N4O3S3/c1-13(2,3)25-11(24)14(4-22-8(23)7(19)9(22)26-5-14)6-27-12-21-20-10(28-12)15(16,17)18/h7,9H,4-6,19H2,1-3H3/t7?,9-,14?/m1/s1
InChIKeyBBMTURUIAXPXLR-RCIBXWMZSA-N
XLogP2.22
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347
(6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683640
2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387782
sodium (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88683639
(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
(6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70608874
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88847549
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70487046
2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67935096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70609745) is tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)C1(CSc2nnc(C(F)(F)F)s2)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is BBMTURUIAXPXLR-RCIBXWMZSA-N. The full InChI is InChI=1S/C15H19F3N4O3S3/c1-13(2,3)25-11(24)14(4-22-8(23)7(19)9(22)26-5-14)6-27-12-21-20-10(28-12)15(16,17)18/h7,9H,4-6,19H2,1-3H3/t7?,9-,14?/m1/s1.
What are the key properties of tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70609745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).