methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C15H20N2O6S — CID 144849599

IUPACmethyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOc1ccnc(C2=N[C@@H](C(=O)OC)CS2)c1O
InChIInChI=1S/C15H20N2O6S/c1-20-5-6-22-7-8-23-11-3-4-16-12(13(11)18)14-17-10(9-24-14)15(19)21-2/h3-4,10,18H,5-9H2,1-2H3/t10-/m1/s1
InChIKeyDKBUCTRIAYVJOH-SNVBAGLBSA-N
MW356.40 g/mol
LogP0.86
Rot. Bonds9

About methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 144849599) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID144849599
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Namemethyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOc1ccnc(C2=N[C@@H](C(=O)OC)CS2)c1O
InChIInChI=1S/C15H20N2O6S/c1-20-5-6-22-7-8-23-11-3-4-16-12(13(11)18)14-17-10(9-24-14)15(19)21-2/h3-4,10,18H,5-9H2,1-2H3/t10-/m1/s1
InChIKeyDKBUCTRIAYVJOH-SNVBAGLBSA-N
XLogP0.86
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 143928032
methyl 2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 145180716
1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 137103375
ethyl (4S)-2-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849586
(4R)-2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 137152965
methyl (4R)-2-[6-[(4R)-4-methoxycarbonyl-4,5-dihydro-1,3-thiazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 71739752
(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 147413945
methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11098286
methyl (4R)-2-(2-methoxy-3-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158631456
ethyl 2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 136951593
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 142866364

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 144849599) is methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COCCOCCOc1ccnc(C2=N[C@@H](C(=O)OC)CS2)c1O.
What is the InChIKey of methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is DKBUCTRIAYVJOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-20-5-6-22-7-8-23-11-3-4-16-12(13(11)18)14-17-10(9-24-14)15(19)21-2/h3-4,10,18H,5-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 144849599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).