1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone

C11H17NOS — CID 59418767

IUPAC1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(C(C)C)sc1C(C)C
InChIInChI=1S/C11H17NOS/c1-6(2)10-9(8(5)13)12-11(14-10)7(3)4/h6-7H,1-5H3
InChIKeyNLLHAAKHWJOMQR-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.59
Rot. Bonds3

About 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone

1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 59418767) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID59418767
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(C(C)C)sc1C(C)C
InChIInChI=1S/C11H17NOS/c1-6(2)10-9(8(5)13)12-11(14-10)7(3)4/h6-7H,1-5H3
InChIKeyNLLHAAKHWJOMQR-UHFFFAOYSA-N
XLogP3.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone (CID 59418767) is 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1nc(C(C)C)sc1C(C)C.
What is the InChIKey of 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is NLLHAAKHWJOMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-6(2)10-9(8(5)13)12-11(14-10)7(3)4/h6-7H,1-5H3.
What are the key properties of 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone?
1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 211.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-di(propan-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 59418767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).