2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone

C14H22BrNO2S — CID 176571907

IUPAC2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCCC(C)CC(CC)(OC)c1ncc(C(=O)CBr)s1
InChIInChI=1S/C14H22BrNO2S/c1-5-10(3)7-14(6-2,18-4)13-16-9-12(19-13)11(17)8-15/h9-10H,5-8H2,1-4H3
InChIKeyHVFQBQMBRHQKJO-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.41
Rot. Bonds8

About 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone

2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone (PubChem CID 176571907) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone
PubChem CID176571907
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCCC(C)CC(CC)(OC)c1ncc(C(=O)CBr)s1
InChIInChI=1S/C14H22BrNO2S/c1-5-10(3)7-14(6-2,18-4)13-16-9-12(19-13)11(17)8-15/h9-10H,5-8H2,1-4H3
InChIKeyHVFQBQMBRHQKJO-UHFFFAOYSA-N
XLogP4.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone (CID 176571907) is 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone is CCC(C)CC(CC)(OC)c1ncc(C(=O)CBr)s1.
What is the InChIKey of 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is HVFQBQMBRHQKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-5-10(3)7-14(6-2,18-4)13-16-9-12(19-13)11(17)8-15/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone?
2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 348.31 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(3-methoxy-5-methylheptan-3-yl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 176571907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).