4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid

C16H19NO3S — CID 82226948

IUPAC4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(COc2c(C)cccc2C)c(C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-4-6-13-17-12(15(21-13)16(18)19)9-20-14-10(2)7-5-8-11(14)3/h5,7-8H,4,6,9H2,1-3H3,(H,18,19)
InChIKeyFXCOJXSPXVLIPD-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.99
Rot. Bonds6

About 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid

4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226948) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID82226948
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(COc2c(C)cccc2C)c(C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-4-6-13-17-12(15(21-13)16(18)19)9-20-14-10(2)7-5-8-11(14)3/h5,7-8H,4,6,9H2,1-3H3,(H,18,19)
InChIKeyFXCOJXSPXVLIPD-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226881
[2-[(2,6-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82431915
1-[2-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 94284215
2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428979
1-[2-[2-(2-methylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]ethanone
CID 82432483
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
1-[4-(methoxymethyl)-2-propyl-1,3-thiazol-5-yl]ethanone
CID 82440170
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
2-[2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82422966

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid (CID 82226948) is 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(COc2c(C)cccc2C)c(C(=O)O)s1.
What is the InChIKey of 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FXCOJXSPXVLIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-6-13-17-12(15(21-13)16(18)19)9-20-14-10(2)7-5-8-11(14)3/h5,7-8H,4,6,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).