methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C20H31NO7S-2 — CID 158441630

IUPACmethane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESC.C.COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1[O-]
InChIInChI=1S/C18H25NO7S.2CH4/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;;/h3-5,20H,6-12H2,1-2H3,(H,21,22);2*1H4/p-2/t18-;;/m1../s1
InChIKeyHCWQZMWXCFHHCT-JPKZNVRTSA-L
MW429.54 g/mol
LogP1.09
Rot. Bonds12

About methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 158441630) has the molecular formula C20H31NO7S-2 and a molecular weight of 429.54 g/mol. Its IUPAC name is methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID158441630
Molecular FormulaC20H31NO7S-2
Molecular Weight429.54 g/mol
Exact Mass429.18
IUPAC Namemethane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESC.C.COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1[O-]
InChIInChI=1S/C18H25NO7S.2CH4/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;;/h3-5,20H,6-12H2,1-2H3,(H,21,22);2*1H4/p-2/t18-;;/m1../s1
InChIKeyHCWQZMWXCFHHCT-JPKZNVRTSA-L
XLogP1.09
TPSA112.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-4-acetyl-4-methyl-5H-1,3-thiazol-2-yl]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenolate
CID 157179655
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-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 50923692
dimagnesium;(2S)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile;(4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;trihydroxide;hydrochloride
CID 162033698
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
sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960761
iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
CID 10334491
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
(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-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 148862404
methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate
CID 123373529

Frequently Asked Questions

What is the IUPAC name of methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 158441630) is methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is C.C.COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1[O-].
What is the InChIKey of methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is HCWQZMWXCFHHCT-JPKZNVRTSA-L. The full InChI is InChI=1S/C18H25NO7S.2CH4/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;;/h3-5,20H,6-12H2,1-2H3,(H,21,22);2*1H4/p-2/t18-;;/m1../s1.
What are the key properties of methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158441630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).