2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid

C13H17N3O3S2 — CID 43169922

IUPAC2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nc(CC(C)C)no2)sc1CC(=O)O
InChIInChI=1S/C13H17N3O3S2/c1-7(2)4-10-15-11(19-16-10)6-20-13-14-8(3)9(21-13)5-12(17)18/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyXBZSNPRLUMYSOU-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.95
Rot. Bonds7

About 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 43169922) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID43169922
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nc(CC(C)C)no2)sc1CC(=O)O
InChIInChI=1S/C13H17N3O3S2/c1-7(2)4-10-15-11(19-16-10)6-20-13-14-8(3)9(21-13)5-12(17)18/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyXBZSNPRLUMYSOU-UHFFFAOYSA-N
XLogP2.95
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352546
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859
2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43144077
methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 78842894

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid (CID 43169922) is 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2nc(CC(C)C)no2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XBZSNPRLUMYSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-7(2)4-10-15-11(19-16-10)6-20-13-14-8(3)9(21-13)5-12(17)18/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43169922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).