2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C16H22N2O5S — CID 137071372

IUPAC2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOCCOCCNc1ccc(C2=NC(C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-16(15(20)21)10-24-14(18-16)12-4-3-11(9-13(12)19)17-5-6-23-8-7-22-2/h3-4,9,17,19H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyBVQNXAPIPLDBDC-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.80
Rot. Bonds9

About 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137071372) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137071372
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOCCOCCNc1ccc(C2=NC(C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-16(15(20)21)10-24-14(18-16)12-4-3-11(9-13(12)19)17-5-6-23-8-7-22-2/h3-4,9,17,19H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyBVQNXAPIPLDBDC-UHFFFAOYSA-N
XLogP1.80
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol
CID 173037873
1-[(4S)-2-[3-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]ethanone
CID 162012470
calcium;tetramagnesium;tripotassium;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-(2-propoxyethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[4-(2-methoxyethoxy)-2-(trifluoromethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-4-methyl-2-[5-[2-(2-propoxyethoxy)ethoxy]-2-(trifluoromethoxy)phenyl]-5H-1,3-thiazole-4-carboxylic acid;tridecahydroxide
CID 159351138
(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 67480512
(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053593
methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571
disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
CID 140670128
(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 145180717
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137156291
2-[(4S)-4-acetyl-4-methyl-5H-1,3-thiazol-2-yl]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenolate
CID 157179655
3-[2-(2-methoxyethoxy)ethylamino]phenol
CID 3022408
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 158441630

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137071372) is 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COCCOCCNc1ccc(C2=NC(C)(C(=O)O)CS2)c(O)c1.
What is the InChIKey of 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is BVQNXAPIPLDBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(15(20)21)10-24-14(18-16)12-4-3-11(9-13(12)19)17-5-6-23-8-7-22-2/h3-4,9,17,19H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137071372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).