2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone

C17H21NOS2 — CID 106848025

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C17H21NOS2/c1-5-20-13-8-6-12(7-9-13)14(19)10-16-18-15(11-21-16)17(2,3)4/h6-9,11H,5,10H2,1-4H3
InChIKeyRPKALFSNCWATOA-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.98
Rot. Bonds5

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone (PubChem CID 106848025) has the molecular formula C17H21NOS2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
PubChem CID106848025
Molecular FormulaC17H21NOS2
Molecular Weight319.50 g/mol
Exact Mass319.11
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C17H21NOS2/c1-5-20-13-8-6-12(7-9-13)14(19)10-16-18-15(11-21-16)17(2,3)4/h6-9,11H,5,10H2,1-4H3
InChIKeyRPKALFSNCWATOA-UHFFFAOYSA-N
XLogP4.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone (CID 106848025) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone is CCSc1ccc(C(=O)Cc2nc(C(C)(C)C)cs2)cc1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The InChIKey is RPKALFSNCWATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS2/c1-5-20-13-8-6-12(7-9-13)14(19)10-16-18-15(11-21-16)17(2,3)4/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone has a molecular weight of 319.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 106848025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).