4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

C22H18BrN3OS — CID 23737102

IUPAC4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3OS/c1-27-20-10-4-16(5-11-20)14-26-21(17-6-8-18(23)9-7-17)15-28-22(26)25-19-3-2-12-24-13-19/h2-13,15H,14H2,1H3/b25-22-
InChIKeyADZQITUYHRNYKO-LVWGJNHUSA-N
MW452.38 g/mol
LogP5.66
Rot. Bonds5

About 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23737102) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23737102
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3OS/c1-27-20-10-4-16(5-11-20)14-26-21(17-6-8-18(23)9-7-17)15-28-22(26)25-19-3-2-12-24-13-19/h2-13,15H,14H2,1H3/b25-22-
InChIKeyADZQITUYHRNYKO-LVWGJNHUSA-N
XLogP5.66
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.66
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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Related Compounds

3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23740492
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
CID 3970172
N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
CID 18812638
3-(3-imidazol-1-ylpropyl)-4-(6-methoxynaphthalen-2-yl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23903651
4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
CID 118668150
4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide
CID 1042346
4-(6-methoxynaphthalen-2-yl)-3-propan-2-yl-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23904413
4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23736496
4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
CID 90484915
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794245
4-(4-bromophenyl)-N-(3-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
CID 1371436

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23737102) is 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is COc1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2cccnc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is ADZQITUYHRNYKO-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-27-20-10-4-16(5-11-20)14-26-21(17-6-8-18(23)9-7-17)15-28-22(26)25-19-3-2-12-24-13-19/h2-13,15H,14H2,1H3/b25-22-.
What are the key properties of 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 452.38 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23737102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).