1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one

C14H23NOS — CID 115786943

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23NOS/c1-6-10(7-2)11(16)8-13-15-12(9-17-13)14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyBKTHFIVYKARQNA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.99
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one (PubChem CID 115786943) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
PubChem CID115786943
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23NOS/c1-6-10(7-2)11(16)8-13-15-12(9-17-13)14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyBKTHFIVYKARQNA-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
CID 79819953
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454424
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one (CID 115786943) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one is CCC(CC)C(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one?
The InChIKey is BKTHFIVYKARQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-6-10(7-2)11(16)8-13-15-12(9-17-13)14(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one has a molecular weight of 253.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one is sourced from PubChem (CID 115786943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).