methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate

C16H21NO4S — CID 137286571

IUPACmethyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCCCOc1ccc(C2=N[C@@](C)(C(=O)OC)CS2)c(O)c1
InChIInChI=1S/C16H21NO4S/c1-4-5-8-21-11-6-7-12(13(18)9-11)14-17-16(2,10-22-14)15(19)20-3/h6-7,9,18H,4-5,8,10H2,1-3H3/t16-/m1/s1
InChIKeyBLUTVCLGPUAKQQ-MRXNPFEDSA-N
MW323.41 g/mol
LogP3.00
Rot. Bonds6

About methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate

methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 137286571) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID137286571
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCCCOc1ccc(C2=N[C@@](C)(C(=O)OC)CS2)c(O)c1
InChIInChI=1S/C16H21NO4S/c1-4-5-8-21-11-6-7-12(13(18)9-11)14-17-16(2,10-22-14)15(19)20-3/h6-7,9,18H,4-5,8,10H2,1-3H3/t16-/m1/s1
InChIKeyBLUTVCLGPUAKQQ-MRXNPFEDSA-N
XLogP3.00
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053593
[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
(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158937537
ethyl (4S)-2-[2-hydroxy-4-[2-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 144849533
sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960761
(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 67480512
2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 140551543
(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
ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137128608
(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 148862404
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 methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 137286571) is methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate is CCCCOc1ccc(C2=N[C@@](C)(C(=O)OC)CS2)c(O)c1.
What is the InChIKey of methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is BLUTVCLGPUAKQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-5-8-21-11-6-7-12(13(18)9-11)14-17-16(2,10-22-14)15(19)20-3/h6-7,9,18H,4-5,8,10H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137286571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).