2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

C21H18N2O2S2 — CID 3874646

IUPAC2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCc1ccc(SCc2ccccc2)c(-c2cn3cc(CC(=O)O)sc3n2)c1
InChIInChI=1S/C21H18N2O2S2/c1-14-7-8-19(26-13-15-5-3-2-4-6-15)17(9-14)18-12-23-11-16(10-20(24)25)27-21(23)22-18/h2-9,11-12H,10,13H2,1H3,(H,24,25)
InChIKeyXYQFTIRYYOJCHE-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.29
Rot. Bonds6

About 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (PubChem CID 3874646) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
PubChem CID3874646
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
SMILESCc1ccc(SCc2ccccc2)c(-c2cn3cc(CC(=O)O)sc3n2)c1
InChIInChI=1S/C21H18N2O2S2/c1-14-7-8-19(26-13-15-5-3-2-4-6-15)17(9-14)18-12-23-11-16(10-20(24)25)27-21(23)22-18/h2-9,11-12H,10,13H2,1H3,(H,24,25)
InChIKeyXYQFTIRYYOJCHE-UHFFFAOYSA-N
XLogP5.29
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(2,5-difluorophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3316115
2-[6-(2-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4022162
2-[6-(2,5-dimethoxy-4-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3357436
2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
CID 5137165
2-[6-(4-chloro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3296332
2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3564336
2-[6-[4-(2-methylpropyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 5105856
2-(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-2-yl)acetic acid
CID 3290134
2-[4-(2-benzylsulfanyl-5-methylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3450759
5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565173
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
N-(2-benzylsulfanyl-4-methylphenyl)acetamide
CID 164681951

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The IUPAC name of 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid (CID 3874646) is 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is Cc1ccc(SCc2ccccc2)c(-c2cn3cc(CC(=O)O)sc3n2)c1.
What is the InChIKey of 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
The InChIKey is XYQFTIRYYOJCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-7-8-19(26-13-15-5-3-2-4-6-15)17(9-14)18-12-23-11-16(10-20(24)25)27-21(23)22-18/h2-9,11-12H,10,13H2,1H3,(H,24,25).
What are the key properties of 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid?
2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid has a molecular weight of 394.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid is sourced from PubChem (CID 3874646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).