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

C13H15NOS2 — CID 116889475

IUPAC[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
SMILESCCc1ccc(OC)c(-c2nc(CS)cs2)c1
InChIInChI=1S/C13H15NOS2/c1-3-9-4-5-12(15-2)11(6-9)13-14-10(7-16)8-17-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyWQHZAROXAPHJSD-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.81
Rot. Bonds4

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

[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol (PubChem CID 116889475) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
PubChem CID116889475
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
SMILESCCc1ccc(OC)c(-c2nc(CS)cs2)c1
InChIInChI=1S/C13H15NOS2/c1-3-9-4-5-12(15-2)11(6-9)13-14-10(7-16)8-17-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyWQHZAROXAPHJSD-UHFFFAOYSA-N
XLogP3.81
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889454
2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
CID 116970303
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147
2-[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 82087185
[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
CID 82515904
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
2-(5-ethyl-2-methoxyphenyl)thiophene
CID 20651347
2-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968837
6-(5-ethyl-2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 95477006
2-(5-ethyl-2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-amine
CID 96669658
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole-2,5-diamine
CID 82480643

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol (CID 116889475) is [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol is CCc1ccc(OC)c(-c2nc(CS)cs2)c1.
What is the InChIKey of [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol?
The InChIKey is WQHZAROXAPHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-3-9-4-5-12(15-2)11(6-9)13-14-10(7-16)8-17-13/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol?
[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol has a molecular weight of 265.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 116889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).