4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide

C21H23BrClN3O2S — CID 45145106

IUPAC4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N2CCOCC2)cc1
InChIInChI=1S/C21H22ClN3O2S.BrH/c1-2-27-19-9-7-18(8-10-19)23-21-25(24-11-13-26-14-12-24)20(15-28-21)16-3-5-17(22)6-4-16;/h3-10,15H,2,11-14H2,1H3;1H/b23-21-;
InChIKeyQNUVLCKIFPMVDE-VZXGSGAOSA-N
MW496.86 g/mol
LogP5.05
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide

4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45145106) has the molecular formula C21H23BrClN3O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide
PubChem CID45145106
Molecular FormulaC21H23BrClN3O2S
Molecular Weight496.86 g/mol
Exact Mass495.04
IUPAC Name4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N2CCOCC2)cc1
InChIInChI=1S/C21H22ClN3O2S.BrH/c1-2-27-19-9-7-18(8-10-19)23-21-25(24-11-13-26-14-12-24)20(15-28-21)16-3-5-17(22)6-4-16;/h3-10,15H,2,11-14H2,1H3;1H/b23-21-;
InChIKeyQNUVLCKIFPMVDE-VZXGSGAOSA-N
XLogP5.05
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide (CID 45145106) is 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide is Br.CCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N2CCOCC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is QNUVLCKIFPMVDE-VZXGSGAOSA-N. The full InChI is InChI=1S/C21H22ClN3O2S.BrH/c1-2-27-19-9-7-18(8-10-19)23-21-25(24-11-13-26-14-12-24)20(15-28-21)16-3-5-17(22)6-4-16;/h3-10,15H,2,11-14H2,1H3;1H/b23-21-;.
What are the key properties of 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide?
4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 496.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-morpholin-4-yl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45145106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).