2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C16H20N2O8S — CID 137094851

IUPAC2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)O)CSC(c2ncc(OCCOCCOCC(=O)O)cc2O)=N1
InChIInChI=1S/C16H20N2O8S/c1-16(15(22)23)9-27-14(18-16)13-11(19)6-10(7-17-13)26-5-4-24-2-3-25-8-12(20)21/h6-7,19H,2-5,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyVLVSCPAXJZUXKC-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.62
Rot. Bonds11

About 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137094851) has the molecular formula C16H20N2O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137094851
Molecular FormulaC16H20N2O8S
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)O)CSC(c2ncc(OCCOCCOCC(=O)O)cc2O)=N1
InChIInChI=1S/C16H20N2O8S/c1-16(15(22)23)9-27-14(18-16)13-11(19)6-10(7-17-13)26-5-4-24-2-3-25-8-12(20)21/h6-7,19H,2-5,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyVLVSCPAXJZUXKC-UHFFFAOYSA-N
XLogP0.62
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137128608
2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137119317
2-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 136623557
(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 145161196
(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 140882540
(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 148862404
(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-[2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-oxazol-4-yl]ethanone
CID 137094943
(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053593
methyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-oxazole-4-carboxylate
CID 136951557
(4S)-2-[2-hydroxy-4-[2-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 144849526
2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137071372

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137094851) is 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is CC1(C(=O)O)CSC(c2ncc(OCCOCCOCC(=O)O)cc2O)=N1.
What is the InChIKey of 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is VLVSCPAXJZUXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8S/c1-16(15(22)23)9-27-14(18-16)13-11(19)6-10(7-17-13)26-5-4-24-2-3-25-8-12(20)21/h6-7,19H,2-5,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 0.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).