2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole

C16H27BrINS — CID 146379768

IUPAC2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
SMILESCCCCCCC(C)(CCCCC)c1sc(Br)nc1I
InChIInChI=1S/C16H27BrINS/c1-4-6-8-10-12-16(3,11-9-7-5-2)13-14(18)19-15(17)20-13/h4-12H2,1-3H3
InChIKeyYYSXDEPIETWWFZ-UHFFFAOYSA-N
MW472.27 g/mol
LogP7.32
Rot. Bonds10

About 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole

2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole (PubChem CID 146379768) has the molecular formula C16H27BrINS and a molecular weight of 472.27 g/mol. Its IUPAC name is 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
PubChem CID146379768
Molecular FormulaC16H27BrINS
Molecular Weight472.27 g/mol
Exact Mass471.01
IUPAC Name2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
SMILESCCCCCCC(C)(CCCCC)c1sc(Br)nc1I
InChIInChI=1S/C16H27BrINS/c1-4-6-8-10-12-16(3,11-9-7-5-2)13-14(18)19-15(17)20-13/h4-12H2,1-3H3
InChIKeyYYSXDEPIETWWFZ-UHFFFAOYSA-N
XLogP7.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.27
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379588
3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene
CID 146379342
5-fluoro-4-iodo-2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146377053
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
4-bromo-2-chloro-5-(6-methyldodecan-6-yl)-1,3-oxazole
CID 146379375
2-iodo-5-methyl-4-(5-methyldodecan-5-yl)-1,3-oxazole
CID 146378264
16,16,21,21-tetramethylhexatriacontane
CID 174880889
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
nonane-1,1,1-triamine
CID 18954154
5-(4-methyldecan-4-yl)-1,3-thiazole
CID 167193600
4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole?
The IUPAC name of 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole (CID 146379768) is 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole?
The canonical SMILES for 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole is CCCCCCC(C)(CCCCC)c1sc(Br)nc1I.
What is the InChIKey of 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole?
The InChIKey is YYSXDEPIETWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrINS/c1-4-6-8-10-12-16(3,11-9-7-5-2)13-14(18)19-15(17)20-13/h4-12H2,1-3H3.
What are the key properties of 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole?
2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole has a molecular weight of 472.27 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole is sourced from PubChem (CID 146379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).