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

C15H18N2O3S — CID 9156014

IUPAC2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1OCCNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C15H18N2O3S/c1-9-5-4-6-10(2)12(9)20-8-7-16-15-17-11(3)13(21-15)14(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYNVBIDZETJBRQQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.26
Rot. Bonds6

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

2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9156014) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9156014
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1OCCNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C15H18N2O3S/c1-9-5-4-6-10(2)12(9)20-8-7-16-15-17-11(3)13(21-15)14(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYNVBIDZETJBRQQ-UHFFFAOYSA-N
XLogP3.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154626
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858
4-methyl-2-[2-(2-methylphenoxy)ethylamino]-N-phenyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 163329790
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
4-methyl-2-[2-(2-phenylphenoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 9156219
4-methyl-2-(2-pyrazol-1-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80569708
2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149242
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569635
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82745641
4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22681892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9156014) is 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cccc(C)c1OCCNc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YNVBIDZETJBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9-5-4-6-10(2)12(9)20-8-7-16-15-17-11(3)13(21-15)14(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9156014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).