4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide

C21H24Br2N4S — CID 20994476

IUPAC4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2N2CCN(C)CC2)c1
InChIInChI=1S/C21H23BrN4S.BrH/c1-16-4-3-5-19(14-16)23-21-26(25-12-10-24(2)11-13-25)20(15-27-21)17-6-8-18(22)9-7-17;/h3-9,14-15H,10-13H2,1-2H3;1H/b23-21-;
InChIKeyCITXFOIWIXAIAZ-VZXGSGAOSA-N
MW524.33 g/mol
LogP4.98
Rot. Bonds3

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

4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 20994476) has the molecular formula C21H24Br2N4S and a molecular weight of 524.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID20994476
Molecular FormulaC21H24Br2N4S
Molecular Weight524.33 g/mol
Exact Mass522.01
IUPAC Name4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2N2CCN(C)CC2)c1
InChIInChI=1S/C21H23BrN4S.BrH/c1-16-4-3-5-19(14-16)23-21-26(25-12-10-24(2)11-13-25)20(15-27-21)17-6-8-18(22)9-7-17;/h3-9,14-15H,10-13H2,1-2H3;1H/b23-21-;
InChIKeyCITXFOIWIXAIAZ-VZXGSGAOSA-N
XLogP4.98
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide (CID 20994476) is 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide is Br.Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2N2CCN(C)CC2)c1.
What is the InChIKey of 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is CITXFOIWIXAIAZ-VZXGSGAOSA-N. The full InChI is InChI=1S/C21H23BrN4S.BrH/c1-16-4-3-5-19(14-16)23-21-26(25-12-10-24(2)11-13-25)20(15-27-21)17-6-8-18(22)9-7-17;/h3-9,14-15H,10-13H2,1-2H3;1H/b23-21-;.
What are the key properties of 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 524.33 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 20994476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).