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

C17H20BrNS — CID 79831597

IUPAC4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole
SMILESCCC1CCC(c2nc(-c3ccccc3Br)cs2)CC1
InChIInChI=1S/C17H20BrNS/c1-2-12-7-9-13(10-8-12)17-19-16(11-20-17)14-5-3-4-6-15(14)18/h3-6,11-13H,2,7-10H2,1H3
InChIKeyMRJWFRUDOZGLNO-UHFFFAOYSA-N
MW350.33 g/mol
LogP6.26
Rot. Bonds3

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

4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole (PubChem CID 79831597) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole
PubChem CID79831597
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole
SMILESCCC1CCC(c2nc(-c3ccccc3Br)cs2)CC1
InChIInChI=1S/C17H20BrNS/c1-2-12-7-9-13(10-8-12)17-19-16(11-20-17)14-5-3-4-6-15(14)18/h3-6,11-13H,2,7-10H2,1H3
InChIKeyMRJWFRUDOZGLNO-UHFFFAOYSA-N
XLogP6.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 56.26
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-(4-ethylcyclohexyl)-1,3-thiazole?
The IUPAC name of 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole (CID 79831597) is 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole.
What is the SMILES notation for 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole?
The canonical SMILES for 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole is CCC1CCC(c2nc(-c3ccccc3Br)cs2)CC1.
What is the InChIKey of 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole?
The InChIKey is MRJWFRUDOZGLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-2-12-7-9-13(10-8-12)17-19-16(11-20-17)14-5-3-4-6-15(14)18/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole?
4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole has a molecular weight of 350.33 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-(4-ethylcyclohexyl)-1,3-thiazole is sourced from PubChem (CID 79831597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).