4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C25H24BrClN2O2S — CID 45135321

IUPAC4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccccc2)cc1OC
InChIInChI=1S/C25H23ClN2O2S.BrH/c1-29-23-13-8-18(16-24(23)30-2)14-15-28-22(19-9-11-20(26)12-10-19)17-31-25(28)27-21-6-4-3-5-7-21;/h3-13,16-17H,14-15H2,1-2H3;1H/b27-25-;
InChIKeyQLJBBCXSMQGGBN-WZRSSYQVSA-N
MW531.90 g/mol
LogP6.94
Rot. Bonds7

About 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide

4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45135321) has the molecular formula C25H24BrClN2O2S and a molecular weight of 531.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID45135321
Molecular FormulaC25H24BrClN2O2S
Molecular Weight531.90 g/mol
Exact Mass530.04
IUPAC Name4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccccc2)cc1OC
InChIInChI=1S/C25H23ClN2O2S.BrH/c1-29-23-13-8-18(16-24(23)30-2)14-15-28-22(19-9-11-20(26)12-10-19)17-31-25(28)27-21-6-4-3-5-7-21;/h3-13,16-17H,14-15H2,1-2H3;1H/b27-25-;
InChIKeyQLJBBCXSMQGGBN-WZRSSYQVSA-N
XLogP6.94
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.90
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 5229584
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813228
N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
CID 45135464
4-(2,4-dichlorophenyl)-N-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138393008
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4521097
6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794285
3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 17365720
2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
CID 21178881
2-[4-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 16955782
N,4-bis(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-imine;hydrobromide
CID 45125365
2-[2-(3-chlorophenyl)imino-4-(4-phenylphenyl)-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 163332772
2-[4-(4-ethylphenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol
CID 4996936

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 45135321) is 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccccc2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is QLJBBCXSMQGGBN-WZRSSYQVSA-N. The full InChI is InChI=1S/C25H23ClN2O2S.BrH/c1-29-23-13-8-18(16-24(23)30-2)14-15-28-22(19-9-11-20(26)12-10-19)17-31-25(28)27-21-6-4-3-5-7-21;/h3-13,16-17H,14-15H2,1-2H3;1H/b27-25-;.
What are the key properties of 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 531.90 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45135321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).