(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

C12H12N2O2S — CID 14071951

IUPAC(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1[C@H]2N=C(Cc3ccccc3)S[C@H]2N1CO
InChIInChI=1S/C12H12N2O2S/c15-7-14-11(16)10-12(14)17-9(13-10)6-8-4-2-1-3-5-8/h1-5,10,12,15H,6-7H2/t10-,12-/m1/s1
InChIKeyZTRRJEOEUUHEMM-ZYHUDNBSSA-N
MW248.31 g/mol
LogP0.86
Rot. Bonds3

About (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 14071951) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
PubChem CID14071951
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1[C@H]2N=C(Cc3ccccc3)S[C@H]2N1CO
InChIInChI=1S/C12H12N2O2S/c15-7-14-11(16)10-12(14)17-9(13-10)6-8-4-2-1-3-5-8/h1-5,10,12,15H,6-7H2/t10-,12-/m1/s1
InChIKeyZTRRJEOEUUHEMM-ZYHUDNBSSA-N
XLogP0.86
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Related Compounds

methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
CID 11120598
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379
2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
CID 150100000
tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
CID 88722433
(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
CID 88769316
2-benzyl-1,3-thiazol-4-one
CID 4520555
(3R,4S)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 23243964
phenyl(113C)methylbenzene
CID 11194569
(2S,5S)-5-benzyl-2-tert-butyl-3-(hydroxymethyl)imidazolidin-4-one
CID 69326058
6-benzyl-1-hydroxypyridin-2-one
CID 71816677
4-benzyl-2-propyl-1,2,5-thiadiazol-3-one
CID 13118310
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (CID 14071951) is (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is O=C1[C@H]2N=C(Cc3ccccc3)S[C@H]2N1CO.
What is the InChIKey of (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is ZTRRJEOEUUHEMM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-7-14-11(16)10-12(14)17-9(13-10)6-8-4-2-1-3-5-8/h1-5,10,12,15H,6-7H2/t10-,12-/m1/s1.
What are the key properties of (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 248.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 14071951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).