6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole

C16H19BrFNS — CID 145100600

IUPAC6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole
SMILESCCC1CCCC(C)C1c1nc2c(F)cc(Br)cc2s1
InChIInChI=1S/C16H19BrFNS/c1-3-10-6-4-5-9(2)14(10)16-19-15-12(18)7-11(17)8-13(15)20-16/h7-10,14H,3-6H2,1-2H3
InChIKeyCRXCXHDULKZWLS-UHFFFAOYSA-N
MW356.30 g/mol
LogP6.13
Rot. Bonds2

About 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole

6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole (PubChem CID 145100600) has the molecular formula C16H19BrFNS and a molecular weight of 356.30 g/mol. Its IUPAC name is 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole
PubChem CID145100600
Molecular FormulaC16H19BrFNS
Molecular Weight356.30 g/mol
Exact Mass355.04
IUPAC Name6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole
SMILESCCC1CCCC(C)C1c1nc2c(F)cc(Br)cc2s1
InChIInChI=1S/C16H19BrFNS/c1-3-10-6-4-5-9(2)14(10)16-19-15-12(18)7-11(17)8-13(15)20-16/h7-10,14H,3-6H2,1-2H3
InChIKeyCRXCXHDULKZWLS-UHFFFAOYSA-N
XLogP6.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole (CID 145100600) is 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole is CCC1CCCC(C)C1c1nc2c(F)cc(Br)cc2s1.
What is the InChIKey of 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole?
The InChIKey is CRXCXHDULKZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNS/c1-3-10-6-4-5-9(2)14(10)16-19-15-12(18)7-11(17)8-13(15)20-16/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole?
6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole has a molecular weight of 356.30 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-ethyl-6-methylcyclohexyl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 145100600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).