[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

C14H17NO2S2 — CID 82429108

IUPAC[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCCc1nc(COc2ccccc2OC)sc1CS
InChIInChI=1S/C14H17NO2S2/c1-3-10-13(9-18)19-14(15-10)8-17-12-7-5-4-6-11(12)16-2/h4-7,18H,3,8-9H2,1-2H3
InChIKeyJMFFEHQLHZJPTJ-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.72
Rot. Bonds6

About [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (PubChem CID 82429108) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
PubChem CID82429108
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCCc1nc(COc2ccccc2OC)sc1CS
InChIInChI=1S/C14H17NO2S2/c1-3-10-13(9-18)19-14(15-10)8-17-12-7-5-4-6-11(12)16-2/h4-7,18H,3,8-9H2,1-2H3
InChIKeyJMFFEHQLHZJPTJ-UHFFFAOYSA-N
XLogP3.72
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82429101
[2-[(2-chlorophenoxy)methyl]-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 82429066
[4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 82438761
N-[[4-ethyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82429024
2-[(2-ethoxyphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82429146
[2-[(2-ethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440456
[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol
CID 82431911
2-chloro-5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80609217
[4-(methoxymethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82440431
[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430342
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (CID 82429108) is [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is CCc1nc(COc2ccccc2OC)sc1CS.
What is the InChIKey of [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The InChIKey is JMFFEHQLHZJPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-3-10-13(9-18)19-14(15-10)8-17-12-7-5-4-6-11(12)16-2/h4-7,18H,3,8-9H2,1-2H3.
What are the key properties of [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol has a molecular weight of 295.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82429108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).