2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

C16H25NO3S — CID 116744592

IUPAC2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCCOC(c1nc(C(C)(C)C(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C16H25NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h10-11,13H,4-9H2,1-3H3,(H,18,19)
InChIKeyXFGZQKGOIHIWJN-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 116744592) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID116744592
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCCOC(c1nc(C(C)(C)C(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C16H25NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h10-11,13H,4-9H2,1-3H3,(H,18,19)
InChIKeyXFGZQKGOIHIWJN-UHFFFAOYSA-N
XLogP4.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 116744592) is 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is CCOC(c1nc(C(C)(C)C(=O)O)cs1)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is XFGZQKGOIHIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h10-11,13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 311.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116744592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).