(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C18H25NO7S — CID 135530101

IUPAC(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyKDCWYJJILXTIBD-GOSISDBHSA-N
MW399.47 g/mol
LogP1.79
Rot. Bonds12

About (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 135530101) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID135530101
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyKDCWYJJILXTIBD-GOSISDBHSA-N
XLogP1.79
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 135530101) is (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1.
What is the InChIKey of (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is KDCWYJJILXTIBD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135530101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).