[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol

C14H17NO2S2 — CID 82427206

IUPAC[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCCOc1cc(-c2nc(C)c(CS)s2)ccc1OC
InChIInChI=1S/C14H17NO2S2/c1-4-17-12-7-10(5-6-11(12)16-3)14-15-9(2)13(8-18)19-14/h5-7,18H,4,8H2,1-3H3
InChIKeyILXOMMKKGHMIBC-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.96
Rot. Bonds5

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

[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82427206) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
PubChem CID82427206
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCCOc1cc(-c2nc(C)c(CS)s2)ccc1OC
InChIInChI=1S/C14H17NO2S2/c1-4-17-12-7-10(5-6-11(12)16-3)14-15-9(2)13(8-18)19-14/h5-7,18H,4,8H2,1-3H3
InChIKeyILXOMMKKGHMIBC-UHFFFAOYSA-N
XLogP3.96
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.96
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

[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427187
[2-(4-methoxy-3-propoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427260
[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427189
[2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099049
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
2-[2-(3-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82427195
2-(3,4-diethoxyphenyl)-4-methyl-1,3-thiazole-5-carboximidamide
CID 82427214
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-1,3-thiazol-5-amine
CID 116885804
[4-tert-butyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82439229
N-[[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82191269

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol (CID 82427206) is [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol is CCOc1cc(-c2nc(C)c(CS)s2)ccc1OC.
What is the InChIKey of [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is ILXOMMKKGHMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-4-17-12-7-10(5-6-11(12)16-3)14-15-9(2)13(8-18)19-14/h5-7,18H,4,8H2,1-3H3.
What are the key properties of [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 295.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82427206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).