methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate

C20H25NO5S — CID 118860408

IUPACmethyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCOCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C20H25NO5S/c1-3-4-5-6-11-25-12-15-7-9-16(10-8-15)26-13-18(22)19-21-17(14-27-19)20(23)24-2/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyFPUWQSLESYJQQC-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.29
Rot. Bonds12

About methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate (PubChem CID 118860408) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate
PubChem CID118860408
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namemethyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCOCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C20H25NO5S/c1-3-4-5-6-11-25-12-15-7-9-16(10-8-15)26-13-18(22)19-21-17(14-27-19)20(23)24-2/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyFPUWQSLESYJQQC-UHFFFAOYSA-N
XLogP4.29
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
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-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 146899422
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate
CID 3375649
2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
CID 9159452
2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
4-(hexoxymethyl)phenol
CID 14816980
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 6-[(4-butylphenoxy)methyl]pyridine-2-carboxylate
CID 143472467
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
1-(methoxymethoxy)-4-[4-[4-(pentoxymethyl)phenyl]phenyl]benzene
CID 139620360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate (CID 118860408) is methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate is CCCCCCOCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1.
What is the InChIKey of methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FPUWQSLESYJQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-3-4-5-6-11-25-12-15-7-9-16(10-8-15)26-13-18(22)19-21-17(14-27-19)20(23)24-2/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118860408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).