2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid

C15H18N2O2S — CID 81337005

IUPAC2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc(CCn2cc(C)nc2SCC(=O)O)c1
InChIInChI=1S/C15H18N2O2S/c1-11-4-3-5-13(8-11)6-7-17-9-12(2)16-15(17)20-10-14(18)19/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19)
InChIKeyDCPOHQUMQJBEKN-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337005) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337005
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc(CCn2cc(C)nc2SCC(=O)O)c1
InChIInChI=1S/C15H18N2O2S/c1-11-4-3-5-13(8-11)6-7-17-9-12(2)16-15(17)20-10-14(18)19/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19)
InChIKeyDCPOHQUMQJBEKN-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337097

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 81337005) is 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1cccc(CCn2cc(C)nc2SCC(=O)O)c1.
What is the InChIKey of 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DCPOHQUMQJBEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-4-3-5-13(8-11)6-7-17-9-12(2)16-15(17)20-10-14(18)19/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).