(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C17H23NO6S — CID 142866364

IUPAC(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOCCCOCCCc1cc(C2=N[C@@H](C(=O)O)CS2)c(O)cc1O
InChIInChI=1S/C17H23NO6S/c1-23-5-3-7-24-6-2-4-11-8-12(15(20)9-14(11)19)16-18-13(10-25-16)17(21)22/h8-9,13,19-20H,2-7,10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyFYCPFZJRJYEMCK-CYBMUJFWSA-N
MW369.44 g/mol
LogP2.03
Rot. Bonds10

About (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 142866364) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID142866364
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOCCCOCCCc1cc(C2=N[C@@H](C(=O)O)CS2)c(O)cc1O
InChIInChI=1S/C17H23NO6S/c1-23-5-3-7-24-6-2-4-11-8-12(15(20)9-14(11)19)16-18-13(10-25-16)17(21)22/h8-9,13,19-20H,2-7,10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyFYCPFZJRJYEMCK-CYBMUJFWSA-N
XLogP2.03
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 137103375
(4S)-2-(2-hydroxy-4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135967469
(4R)-2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 137152965
2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374429
methyl (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849599
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374386
ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 145161212
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188
ethyl (4S)-2-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849586
4-(3-methoxypropoxy)butanoic acid
CID 60918159
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 142866364) is (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COCCCOCCCc1cc(C2=N[C@@H](C(=O)O)CS2)c(O)cc1O.
What is the InChIKey of (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is FYCPFZJRJYEMCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-23-5-3-7-24-6-2-4-11-8-12(15(20)9-14(11)19)16-18-13(10-25-16)17(21)22/h8-9,13,19-20H,2-7,10H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142866364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).