N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

C23H18BrCl3N2S — CID 45135464

IUPACN-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1
InChIInChI=1S/C23H17Cl3N2S.BrH/c24-17-6-9-19(10-7-17)27-23-28(13-12-16-4-2-1-3-5-16)22(15-29-23)20-11-8-18(25)14-21(20)26;/h1-11,14-15H,12-13H2;1H/b27-23-;
InChIKeyBBKFODMVDYAUCS-FRWNMSGJSA-N
MW540.74 g/mol
LogP8.23
Rot. Bonds5

About N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45135464) has the molecular formula C23H18BrCl3N2S and a molecular weight of 540.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID45135464
Molecular FormulaC23H18BrCl3N2S
Molecular Weight540.74 g/mol
Exact Mass537.94
IUPAC NameN-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1
InChIInChI=1S/C23H17Cl3N2S.BrH/c24-17-6-9-19(10-7-17)27-23-28(13-12-16-4-2-1-3-5-16)22(15-29-23)20-11-8-18(25)14-21(20)26;/h1-11,14-15H,12-13H2;1H/b27-23-;
InChIKeyBBKFODMVDYAUCS-FRWNMSGJSA-N
XLogP8.23
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (CID 45135464) is N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is Br.Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is BBKFODMVDYAUCS-FRWNMSGJSA-N. The full InChI is InChI=1S/C23H17Cl3N2S.BrH/c24-17-6-9-19(10-7-17)27-23-28(13-12-16-4-2-1-3-5-16)22(15-29-23)20-11-8-18(25)14-21(20)26;/h1-11,14-15H,12-13H2;1H/b27-23-;.
What are the key properties of N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 540.74 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45135464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).