2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole

C20H36BrNOS — CID 151186366

IUPAC2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole
SMILESCCCCCCCCCC(OC(C)(C)c1cnc(Br)s1)C(C)(C)C
InChIInChI=1S/C20H36BrNOS/c1-7-8-9-10-11-12-13-14-16(19(2,3)4)23-20(5,6)17-15-22-18(21)24-17/h15-16H,7-14H2,1-6H3
InChIKeyNFJTZDKMUPKHBO-UHFFFAOYSA-N
MW418.49 g/mol
LogP7.71
Rot. Bonds11

About 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole

2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole (PubChem CID 151186366) has the molecular formula C20H36BrNOS and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole
PubChem CID151186366
Molecular FormulaC20H36BrNOS
Molecular Weight418.49 g/mol
Exact Mass417.17
IUPAC Name2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole
SMILESCCCCCCCCCC(OC(C)(C)c1cnc(Br)s1)C(C)(C)C
InChIInChI=1S/C20H36BrNOS/c1-7-8-9-10-11-12-13-14-16(19(2,3)4)23-20(5,6)17-15-22-18(21)24-17/h15-16H,7-14H2,1-6H3
InChIKeyNFJTZDKMUPKHBO-UHFFFAOYSA-N
XLogP7.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole?
The IUPAC name of 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole (CID 151186366) is 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole?
The canonical SMILES for 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole is CCCCCCCCCC(OC(C)(C)c1cnc(Br)s1)C(C)(C)C.
What is the InChIKey of 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole?
The InChIKey is NFJTZDKMUPKHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36BrNOS/c1-7-8-9-10-11-12-13-14-16(19(2,3)4)23-20(5,6)17-15-22-18(21)24-17/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole?
2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole has a molecular weight of 418.49 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-1,3-thiazole is sourced from PubChem (CID 151186366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).