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

C16H19NO3S — CID 116744578

IUPAC2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCCOC(c1ccccc1)c1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C16H19NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h5-10,13H,4H2,1-3H3,(H,18,19)
InChIKeyVRLTYYKTJCMGQM-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.63
Rot. Bonds6

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

2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 116744578) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID116744578
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCCOC(c1ccccc1)c1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C16H19NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h5-10,13H,4H2,1-3H3,(H,18,19)
InChIKeyVRLTYYKTJCMGQM-UHFFFAOYSA-N
XLogP3.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116705311
methyl 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 116744555
2-[2-[cyclohexyl(ethoxy)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116744592
2-[2-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116502253
1-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-N-ethylethanamine
CID 116774603
4-(3-chloropropyl)-2-[ethoxy(phenyl)methyl]-1,3-thiazole
CID 116744336
2-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116705312
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
4-[ethoxy(phenyl)methyl]-1,3-thiazol-2-amine
CID 121010363
2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 116744399
2-[[(S)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]amino]ethanol
CID 97031304
bis[2-[ethoxy(phenyl)methyl]phenyl]methanone
CID 153325747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 116744578) is 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is CCOC(c1ccccc1)c1nc(C(C)(C)C(=O)O)cs1.
What is the InChIKey of 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is VRLTYYKTJCMGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-20-13(11-8-6-5-7-9-11)14-17-12(10-21-14)16(2,3)15(18)19/h5-10,13H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).