4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane

C21H40N2OS2 — CID 144746617

IUPAC4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1sc(C)nc1C.Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C8H13NS.C7H9NOS.3C2H6/c1-6-9-7(5-10-6)8(2,3)4;1-4-7(5(2)9)10-6(3)8-4;3*1-2/h5H,1-4H3;1-3H3;3*1-2H3
InChIKeyVWGRBEDUDIMBHZ-UHFFFAOYSA-N
MW400.70 g/mol
LogP7.79
Rot. Bonds1

About 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane

4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane (PubChem CID 144746617) has the molecular formula C21H40N2OS2 and a molecular weight of 400.70 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane
PubChem CID144746617
Molecular FormulaC21H40N2OS2
Molecular Weight400.70 g/mol
Exact Mass400.26
IUPAC Name4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1sc(C)nc1C.Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C8H13NS.C7H9NOS.3C2H6/c1-6-9-7(5-10-6)8(2,3)4;1-4-7(5(2)9)10-6(3)8-4;3*1-2/h5H,1-4H3;1-3H3;3*1-2H3
InChIKeyVWGRBEDUDIMBHZ-UHFFFAOYSA-N
XLogP7.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane?
The IUPAC name of 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane (CID 144746617) is 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane.
What is the SMILES notation for 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane?
The canonical SMILES for 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane is CC.CC.CC.CC(=O)c1sc(C)nc1C.Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane?
The InChIKey is VWGRBEDUDIMBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS.C7H9NOS.3C2H6/c1-6-9-7(5-10-6)8(2,3)4;1-4-7(5(2)9)10-6(3)8-4;3*1-2/h5H,1-4H3;1-3H3;3*1-2H3.
What are the key properties of 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane?
4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane has a molecular weight of 400.70 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1,3-thiazole;1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone;ethane is sourced from PubChem (CID 144746617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).