4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide

C23H27Br2N3OS — CID 44788756

IUPAC4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCOCC1
InChIInChI=1S/C23H26BrN3OS.BrH/c1-18-5-2-3-6-21(18)25-23-27(12-4-11-26-13-15-28-16-14-26)22(17-29-23)19-7-9-20(24)10-8-19;/h2-3,5-10,17H,4,11-16H2,1H3;1H/b25-23-;
InChIKeyIZQZATXZAGYUCY-ADYMNVQMSA-N
MW553.36 g/mol
LogP5.82
Rot. Bonds6

About 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide

4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 44788756) has the molecular formula C23H27Br2N3OS and a molecular weight of 553.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID44788756
Molecular FormulaC23H27Br2N3OS
Molecular Weight553.36 g/mol
Exact Mass551.02
IUPAC Name4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCOCC1
InChIInChI=1S/C23H26BrN3OS.BrH/c1-18-5-2-3-6-21(18)25-23-27(12-4-11-26-13-15-28-16-14-26)22(17-29-23)19-7-9-20(24)10-8-19;/h2-3,5-10,17H,4,11-16H2,1H3;1H/b25-23-;
InChIKeyIZQZATXZAGYUCY-ADYMNVQMSA-N
XLogP5.82
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.36
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide (CID 44788756) is 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide is Br.Cc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is IZQZATXZAGYUCY-ADYMNVQMSA-N. The full InChI is InChI=1S/C23H26BrN3OS.BrH/c1-18-5-2-3-6-21(18)25-23-27(12-4-11-26-13-15-28-16-14-26)22(17-29-23)19-7-9-20(24)10-8-19;/h2-3,5-10,17H,4,11-16H2,1H3;1H/b25-23-;.
What are the key properties of 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 553.36 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 44788756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).