sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate

C27H42NNaO5S — CID 135960761

IUPACsodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCOc1cc(O)c(C2=N[C@@](C)(C(=O)[O-])CS2)cc1OCCCCCCCC.[Na+]
InChIInChI=1S/C27H43NO5S.Na/c1-4-6-8-10-12-14-16-32-23-18-21(25-28-27(3,20-34-25)26(30)31)22(29)19-24(23)33-17-15-13-11-9-7-5-2;/h18-19,29H,4-17,20H2,1-3H3,(H,30,31);/q;+1/p-1/t27-;/m1./s1
InChIKeySTGOVXDBCJIEOO-HZPIKELBSA-M
MW515.69 g/mol
LogP2.88
Rot. Bonds18

About sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate

sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 135960761) has the molecular formula C27H42NNaO5S and a molecular weight of 515.69 g/mol. Its IUPAC name is sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namesodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID135960761
Molecular FormulaC27H42NNaO5S
Molecular Weight515.69 g/mol
Exact Mass515.27
IUPAC Namesodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCOc1cc(O)c(C2=N[C@@](C)(C(=O)[O-])CS2)cc1OCCCCCCCC.[Na+]
InChIInChI=1S/C27H43NO5S.Na/c1-4-6-8-10-12-14-16-32-23-18-21(25-28-27(3,20-34-25)26(30)31)22(29)19-24(23)33-17-15-13-11-9-7-5-2;/h18-19,29H,4-17,20H2,1-3H3,(H,30,31);/q;+1/p-1/t27-;/m1./s1
InChIKeySTGOVXDBCJIEOO-HZPIKELBSA-M
XLogP2.88
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
(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
methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 158441630
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
4-nonoxybenzene-1,3-diol
CID 66563301
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
2-[(4S)-4-acetyl-4-methyl-5H-1,3-thiazol-2-yl]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenolate
CID 157179655
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-tetradecoxybenzene-1,2-diol
CID 152769078
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 135960761) is sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate is CCCCCCCCOc1cc(O)c(C2=N[C@@](C)(C(=O)[O-])CS2)cc1OCCCCCCCC.[Na+].
What is the InChIKey of sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is STGOVXDBCJIEOO-HZPIKELBSA-M. The full InChI is InChI=1S/C27H43NO5S.Na/c1-4-6-8-10-12-14-16-32-23-18-21(25-28-27(3,20-34-25)26(30)31)22(29)19-24(23)33-17-15-13-11-9-7-5-2;/h18-19,29H,4-17,20H2,1-3H3,(H,30,31);/q;+1/p-1/t27-;/m1./s1.
What are the key properties of sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate?
sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 515.69 g/mol, XLogP of 2.88, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135960761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).