(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane

C16H23N2O5S- — CID 158754110

IUPAC(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
SMILESC.CCCOCCOc1ccnc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O
InChIInChI=1S/C15H20N2O5S.CH4/c1-3-6-21-7-8-22-10-4-5-16-11(12(10)18)13-17-15(2,9-23-13)14(19)20;/h4-5,18H,3,6-9H2,1-2H3,(H,19,20);1H4/p-1/t15-;/m1./s1
InChIKeyINVQXIOLAPOTNE-XFULWGLBSA-M
MW355.44 g/mol
LogP1.23
Rot. Bonds8

About (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane

(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane (PubChem CID 158754110) has the molecular formula C16H23N2O5S- and a molecular weight of 355.44 g/mol. Its IUPAC name is (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane.

Molecular Properties

Compound Name(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
PubChem CID158754110
Molecular FormulaC16H23N2O5S-
Molecular Weight355.44 g/mol
Exact Mass355.13
IUPAC Name(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
SMILESC.CCCOCCOc1ccnc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O
InChIInChI=1S/C15H20N2O5S.CH4/c1-3-6-21-7-8-22-10-4-5-16-11(12(10)18)13-17-15(2,9-23-13)14(19)20;/h4-5,18H,3,6-9H2,1-2H3,(H,19,20);1H4/p-1/t15-;/m1./s1
InChIKeyINVQXIOLAPOTNE-XFULWGLBSA-M
XLogP1.23
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
CID 140670128
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 158441630
sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960761
2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 159919284
iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
CID 10334491
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
2-[(4S)-4-acetyl-4-methyl-5H-1,3-thiazol-2-yl]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenolate
CID 157179655
2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 147413945
methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849599
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,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-[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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The IUPAC name of (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane (CID 158754110) is (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane.
What is the SMILES notation for (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The canonical SMILES for (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane is C.CCCOCCOc1ccnc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.
What is the InChIKey of (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The InChIKey is INVQXIOLAPOTNE-XFULWGLBSA-M. The full InChI is InChI=1S/C15H20N2O5S.CH4/c1-3-6-21-7-8-22-10-4-5-16-11(12(10)18)13-17-15(2,9-23-13)14(19)20;/h4-5,18H,3,6-9H2,1-2H3,(H,19,20);1H4/p-1/t15-;/m1./s1.
What are the key properties of (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane has a molecular weight of 355.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane is sourced from PubChem (CID 158754110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).