2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

C14H15ClN2O2S — CID 81343707

IUPAC2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1c(C)cccc1Cl
InChIInChI=1S/C14H15ClN2O2S/c1-3-10-7-16-14(20-8-12(18)19)17(10)13-9(2)5-4-6-11(13)15/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyXNMSGWQMVGYIEE-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.57
Rot. Bonds5

About 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343707) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343707
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1c(C)cccc1Cl
InChIInChI=1S/C14H15ClN2O2S/c1-3-10-7-16-14(20-8-12(18)19)17(10)13-9(2)5-4-6-11(13)15/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyXNMSGWQMVGYIEE-UHFFFAOYSA-N
XLogP3.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[1-(4-bromo-2,6-difluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344499
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[5-ethyl-1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 81345387
2-[1-(4-chloro-2-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337231
2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344423
2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344552
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-(1-cyclohexyl-5-ethylimidazol-2-yl)sulfanylacetic acid
CID 81337465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81343707) is 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1-c1c(C)cccc1Cl.
What is the InChIKey of 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XNMSGWQMVGYIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-10-7-16-14(20-8-12(18)19)17(10)13-9(2)5-4-6-11(13)15/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).