2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C15H20N2O2S2 — CID 81344882

IUPAC2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cscc1Cn1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H20N2O2S2/c1-10-7-20-8-11(10)6-17-12(15(2,3)4)5-16-14(17)21-9-13(18)19/h5,7-8H,6,9H2,1-4H3,(H,18,19)
InChIKeyITVYUWLFLHZSJW-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.78
Rot. Bonds5

About 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81344882) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81344882
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cscc1Cn1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H20N2O2S2/c1-10-7-20-8-11(10)6-17-12(15(2,3)4)5-16-14(17)21-9-13(18)19/h5,7-8H,6,9H2,1-4H3,(H,18,19)
InChIKeyITVYUWLFLHZSJW-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 103463512
2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 106897321
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 107589447
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336812
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81344246
2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336706
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81344882) is 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1cscc1Cn1c(C(C)(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is ITVYUWLFLHZSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-7-20-8-11(10)6-17-12(15(2,3)4)5-16-14(17)21-9-13(18)19/h5,7-8H,6,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 324.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).