2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid

C16H16N2O2S — CID 22689380

IUPAC2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCn1c(C)c(-c2nc(CC(=O)O)cs2)c2ccccc21
InChIInChI=1S/C16H16N2O2S/c1-3-18-10(2)15(12-6-4-5-7-13(12)18)16-17-11(9-21-16)8-14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyNOAFNQMLLRFYAH-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.72
Rot. Bonds4

About 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 22689380) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID22689380
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCn1c(C)c(-c2nc(CC(=O)O)cs2)c2ccccc21
InChIInChI=1S/C16H16N2O2S/c1-3-18-10(2)15(12-6-4-5-7-13(12)18)16-17-11(9-21-16)8-14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyNOAFNQMLLRFYAH-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
3-(1-ethyl-2-methylindol-3-yl)phthalic acid
CID 174459470
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 28819374
2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
CID 13163081
2-[2-(5-ethylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 62345779
2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159599
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-[2-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 20984124
3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485214
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid (CID 22689380) is 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid is CCn1c(C)c(-c2nc(CC(=O)O)cs2)c2ccccc21.
What is the InChIKey of 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NOAFNQMLLRFYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-18-10(2)15(12-6-4-5-7-13(12)18)16-17-11(9-21-16)8-14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 22689380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).