1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone

C11H13NO2S — CID 126498002

IUPAC1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(C)sc1C1=CCOCC1
InChIInChI=1S/C11H13NO2S/c1-7(13)10-11(15-8(2)12-10)9-3-5-14-6-4-9/h3H,4-6H2,1-2H3
InChIKeyNNRLBTTZHPNPID-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.46
Rot. Bonds2

About 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone

1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone (PubChem CID 126498002) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone
PubChem CID126498002
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(C)sc1C1=CCOCC1
InChIInChI=1S/C11H13NO2S/c1-7(13)10-11(15-8(2)12-10)9-3-5-14-6-4-9/h3H,4-6H2,1-2H3
InChIKeyNNRLBTTZHPNPID-UHFFFAOYSA-N
XLogP2.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US11390631, Example 453
CID 126482693
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 126498060
methyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 126482724
1-[5-(3-Methoxypropyl)-2-methyl-1,3-thiazol-4-yl]ethanone
CID 126498071

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone (CID 126498002) is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone is CC(=O)c1nc(C)sc1C1=CCOCC1.
What is the InChIKey of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone?
The InChIKey is NNRLBTTZHPNPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(13)10-11(15-8(2)12-10)9-3-5-14-6-4-9/h3H,4-6H2,1-2H3.
What are the key properties of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone?
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone has a molecular weight of 223.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 126498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).