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

C14H14Cl2N2O2S — CID 64863955

IUPAC2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyWCJFWFAXCGRXJG-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.48
Rot. Bonds5

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

2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64863955) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64863955
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyWCJFWFAXCGRXJG-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-[1-(2,5-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864734
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865336
2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 107614805
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-(4-chloro-2-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337231
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721
2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864737
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107607153

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64863955) is 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WCJFWFAXCGRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 345.25 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64863955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).