3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

C21H24BrN3O2S2 — CID 126478313

IUPAC3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc1
InChIInChI=1S/C21H23N3O2S2.BrH/c1-16-5-9-18(10-6-16)22-21-23(2)20(15-27-21)17-7-11-19(12-8-17)28(25,26)24-13-3-4-14-24;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b22-21-;
InChIKeyGYMWCMFEQYLPJA-SVXKRPBISA-N
MW494.48 g/mol
LogP4.66
Rot. Bonds4

About 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 126478313) has the molecular formula C21H24BrN3O2S2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID126478313
Molecular FormulaC21H24BrN3O2S2
Molecular Weight494.48 g/mol
Exact Mass493.05
IUPAC Name3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc1
InChIInChI=1S/C21H23N3O2S2.BrH/c1-16-5-9-18(10-6-16)22-21-23(2)20(15-27-21)17-7-11-19(12-8-17)28(25,26)24-13-3-4-14-24;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b22-21-;
InChIKeyGYMWCMFEQYLPJA-SVXKRPBISA-N
XLogP4.66
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-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

N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813234
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478252
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (CID 126478313) is 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is Br.Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc1.
What is the InChIKey of 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is GYMWCMFEQYLPJA-SVXKRPBISA-N. The full InChI is InChI=1S/C21H23N3O2S2.BrH/c1-16-5-9-18(10-6-16)22-21-23(2)20(15-27-21)17-7-11-19(12-8-17)28(25,26)24-13-3-4-14-24;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b22-21-;.
What are the key properties of 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 494.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 126478313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).