4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole

C17H20BrNS — CID 80611391

IUPAC4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole
SMILESBrc1ccccc1-c1csc(C2CCCCCCC2)n1
InChIInChI=1S/C17H20BrNS/c18-15-11-7-6-10-14(15)16-12-20-17(19-16)13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2
InChIKeyKYIHYZZSGZRMPY-UHFFFAOYSA-N
MW350.32 g/mol
LogP6.40
Rot. Bonds2

About 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole

4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole (PubChem CID 80611391) has the molecular formula C17H20BrNS and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole
PubChem CID80611391
Molecular FormulaC17H20BrNS
Molecular Weight350.32 g/mol
Exact Mass349.05
IUPAC Name4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole
SMILESBrc1ccccc1-c1csc(C2CCCCCCC2)n1
InChIInChI=1S/C17H20BrNS/c18-15-11-7-6-10-14(15)16-12-20-17(19-16)13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2
InChIKeyKYIHYZZSGZRMPY-UHFFFAOYSA-N
XLogP6.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.32
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole?
The IUPAC name of 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole (CID 80611391) is 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole.
What is the SMILES notation for 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole?
The canonical SMILES for 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole is Brc1ccccc1-c1csc(C2CCCCCCC2)n1.
What is the InChIKey of 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole?
The InChIKey is KYIHYZZSGZRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c18-15-11-7-6-10-14(15)16-12-20-17(19-16)13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2.
What are the key properties of 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole?
4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole has a molecular weight of 350.32 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole is sourced from PubChem (CID 80611391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).