5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one

C14H12BrCl2NO2S — CID 158522481

IUPAC5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one
SMILESO=C(CCCOc1ccc(Br)c(Cl)c1)Cc1ncc(Cl)s1
InChIInChI=1S/C14H12BrCl2NO2S/c15-11-4-3-10(7-12(11)16)20-5-1-2-9(19)6-14-18-8-13(17)21-14/h3-4,7-8H,1-2,5-6H2
InChIKeyHMJPNXAQAGWINP-UHFFFAOYSA-N
MW409.13 g/mol
LogP5.18
Rot. Bonds7

About 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one

5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one (PubChem CID 158522481) has the molecular formula C14H12BrCl2NO2S and a molecular weight of 409.13 g/mol. Its IUPAC name is 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one
PubChem CID158522481
Molecular FormulaC14H12BrCl2NO2S
Molecular Weight409.13 g/mol
Exact Mass406.91
IUPAC Name5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one
SMILESO=C(CCCOc1ccc(Br)c(Cl)c1)Cc1ncc(Cl)s1
InChIInChI=1S/C14H12BrCl2NO2S/c15-11-4-3-10(7-12(11)16)20-5-1-2-9(19)6-14-18-8-13(17)21-14/h3-4,7-8H,1-2,5-6H2
InChIKeyHMJPNXAQAGWINP-UHFFFAOYSA-N
XLogP5.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.13
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one
CID 159309628
3-(4-bromo-3-chlorophenoxy)propyl-trimethylsilane
CID 164578565
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
2-(4-bromo-3-chlorophenoxy)acetamide
CID 130655715
5-(3-chloro-4-ethynylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(4-chloro-3-methylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;5-(3,4-dimethylphenoxy)-1-(5-methyl-1,3-thiazol-2-yl)pentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-phenoxypentan-2-one;1-(5-methyl-1,3-thiazol-2-yl)-5-(3,4,5-trimethylphenoxy)pentan-2-one
CID 161160589
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
CID 122542604
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
2-(4-bromo-3-chlorophenoxy)acetaldehyde
CID 130729736
5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid
CID 23905714
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
2-(4-bromo-3-chlorophenoxy)acetonitrile
CID 130608314

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one?
The IUPAC name of 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one (CID 158522481) is 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one.
What is the SMILES notation for 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one?
The canonical SMILES for 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one is O=C(CCCOc1ccc(Br)c(Cl)c1)Cc1ncc(Cl)s1.
What is the InChIKey of 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one?
The InChIKey is HMJPNXAQAGWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO2S/c15-11-4-3-10(7-12(11)16)20-5-1-2-9(19)6-14-18-8-13(17)21-14/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one?
5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one has a molecular weight of 409.13 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-chlorophenoxy)-1-(5-chloro-1,3-thiazol-2-yl)pentan-2-one is sourced from PubChem (CID 158522481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).