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

C12H19NO3S — CID 116744488

IUPAC2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCOC(CC)(CC)c1nc(CC(=O)O)cs1
InChIInChI=1S/C12H19NO3S/c1-4-12(5-2,16-6-3)11-13-9(8-17-11)7-10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWUVJXLPSNBABKS-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.82
Rot. Bonds7

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

2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 116744488) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID116744488
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCOC(CC)(CC)c1nc(CC(=O)O)cs1
InChIInChI=1S/C12H19NO3S/c1-4-12(5-2,16-6-3)11-13-9(8-17-11)7-10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWUVJXLPSNBABKS-UHFFFAOYSA-N
XLogP2.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methanol
CID 116782415
N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 116774720
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 63081510
2-(2-ethoxy-1,3-thiazol-4-yl)acetic acid
CID 83876777
N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine
CID 102929510
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
ethyl 2-[2-(2-aminopropan-2-yl)-1,3-thiazol-4-yl]acetate
CID 107380027
N-[2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]ethyl]cyclopropanamine
CID 102929515
2-(3-ethoxypentan-3-yl)-4-phenyl-1,3-thiazole
CID 116782667
2-[2-(1-ethoxypropyl)-1,3-thiazol-4-yl]acetic acid
CID 116705225
2-(2-pentan-3-yl-1,3-thiazol-4-yl)acetic acid
CID 62313602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid (CID 116744488) is 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid is CCOC(CC)(CC)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WUVJXLPSNBABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-12(5-2,16-6-3)11-13-9(8-17-11)7-10(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 257.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 116744488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).