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

C13H17N3O3S2 — CID 43352546

IUPAC2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nnc(C(C)(C)C)o2)sc1CC(=O)O
InChIInChI=1S/C13H17N3O3S2/c1-7-8(5-10(17)18)21-12(14-7)20-6-9-15-16-11(19-9)13(2,3)4/h5-6H2,1-4H3,(H,17,18)
InChIKeyFVNZMFMSHMPWDJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.05
Rot. Bonds5

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

2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43352546) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43352546
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nnc(C(C)(C)C)o2)sc1CC(=O)O
InChIInChI=1S/C13H17N3O3S2/c1-7-8(5-10(17)18)21-12(14-7)20-6-9-15-16-11(19-9)13(2,3)4/h5-6H2,1-4H3,(H,17,18)
InChIKeyFVNZMFMSHMPWDJ-UHFFFAOYSA-N
XLogP3.05
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-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-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 43169922
2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79629848
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 65272168
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 43352546) is 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2nnc(C(C)(C)C)o2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FVNZMFMSHMPWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-7-8(5-10(17)18)21-12(14-7)20-6-9-15-16-11(19-9)13(2,3)4/h5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43352546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).