2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C16H20N2O2S — CID 64864737

IUPAC2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(C(C)C)cnc2SCC(=O)O)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10(2)14-8-17-16(21-9-15(19)20)18(14)13-6-5-11(3)12(4)7-13/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyGBPZSIIRXQEUGU-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.79
Rot. Bonds5

About 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64864737) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64864737
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(C(C)C)cnc2SCC(=O)O)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10(2)14-8-17-16(21-9-15(19)20)18(14)13-6-5-11(3)12(4)7-13/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyGBPZSIIRXQEUGU-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 107614805
2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[1-[3-(dimethylamino)-4-methylphenyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 115378965
2-[1-(2,5-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864734
2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865336
2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863955
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863584
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 64864936
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64864737) is 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is Cc1ccc(-n2c(C(C)C)cnc2SCC(=O)O)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GBPZSIIRXQEUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)14-8-17-16(21-9-15(19)20)18(14)13-6-5-11(3)12(4)7-13/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64864737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).