1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

C16H21NO5S — CID 137103375

IUPAC1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCOCCOCCOc1ccc(C2=N[C@@H](C(C)=O)CS2)c(O)c1
InChIInChI=1S/C16H21NO5S/c1-11(18)14-10-23-16(17-14)13-4-3-12(9-15(13)19)22-8-7-21-6-5-20-2/h3-4,9,14,19H,5-8,10H2,1-2H3/t14-/m1/s1
InChIKeyRZUCWZIYGBALIP-CQSZACIVSA-N
MW339.41 g/mol
LogP1.88
Rot. Bonds9

About 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (PubChem CID 137103375) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
PubChem CID137103375
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCOCCOCCOc1ccc(C2=N[C@@H](C(C)=O)CS2)c(O)c1
InChIInChI=1S/C16H21NO5S/c1-11(18)14-10-23-16(17-14)13-4-3-12(9-15(13)19)22-8-7-21-6-5-20-2/h3-4,9,14,19H,5-8,10H2,1-2H3/t14-/m1/s1
InChIKeyRZUCWZIYGBALIP-CQSZACIVSA-N
XLogP1.88
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.88
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

methyl 2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 145180716
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
(4R)-2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 137152965
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 (4S)-2-[3-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 144849599
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 142866364
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137156291
(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol
CID 173037873
5-[2-(2-methoxyethoxy)ethoxy]-2-(4-methyl-1,2-thiazolidin-2-yl)phenol
CID 141435625
methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571
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
(4R)-2-[2-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid
CID 135968175

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (CID 137103375) is 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is COCCOCCOc1ccc(C2=N[C@@H](C(C)=O)CS2)c(O)c1.
What is the InChIKey of 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The InChIKey is RZUCWZIYGBALIP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11(18)14-10-23-16(17-14)13-4-3-12(9-15(13)19)22-8-7-21-6-5-20-2/h3-4,9,14,19H,5-8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone has a molecular weight of 339.41 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 137103375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).