[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

C19H24N2O3S2 — CID 124741710

IUPAC[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CSCc1cc(=O)n3ccsc3n1)C2(C)C
InChIInChI=1S/C19H24N2O3S2/c1-11-14-6-12(19(14,2)3)7-15(11)24-17(23)10-25-9-13-8-16(22)21-4-5-26-18(21)20-13/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3/t11-,12+,14+,15+/m0/s1
InChIKeyWUWICFSMIDTBGR-CTHBEMJXSA-N
MW392.55 g/mol
LogP3.60
Rot. Bonds5

About [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (PubChem CID 124741710) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
PubChem CID124741710
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CSCc1cc(=O)n3ccsc3n1)C2(C)C
InChIInChI=1S/C19H24N2O3S2/c1-11-14-6-12(19(14,2)3)7-15(11)24-17(23)10-25-9-13-8-16(22)21-4-5-26-18(21)20-13/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3/t11-,12+,14+,15+/m0/s1
InChIKeyWUWICFSMIDTBGR-CTHBEMJXSA-N
XLogP3.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

N-methyl-N-(2-methylcyclohexyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134020410
1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
CID 91641820
7-(but-2-ynylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86794266
N-(1-adamantyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168939
7-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168926
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
N,N-dicyclohexyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8012145
7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47359347
7-[[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51636839
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119411015
2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 119206174

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (CID 124741710) is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.
What is the SMILES notation for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The canonical SMILES for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is C[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CSCc1cc(=O)n3ccsc3n1)C2(C)C.
What is the InChIKey of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The InChIKey is WUWICFSMIDTBGR-CTHBEMJXSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-11-14-6-12(19(14,2)3)7-15(11)24-17(23)10-25-9-13-8-16(22)21-4-5-26-18(21)20-13/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate has a molecular weight of 392.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is sourced from PubChem (CID 124741710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).