N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine

C20H16BrCl2N3S — CID 142505503

IUPACN-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
InChIInChI=1S/C20H16BrCl2N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
InChIKeyNGNDBEZYYAWDAU-UHFFFAOYSA-N
MW481.25 g/mol
LogP6.46
Rot. Bonds6

About N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine

N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine (PubChem CID 142505503) has the molecular formula C20H16BrCl2N3S and a molecular weight of 481.25 g/mol. Its IUPAC name is N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine
PubChem CID142505503
Molecular FormulaC20H16BrCl2N3S
Molecular Weight481.25 g/mol
Exact Mass478.96
IUPAC NameN-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
InChIInChI=1S/C20H16BrCl2N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
InChIKeyNGNDBEZYYAWDAU-UHFFFAOYSA-N
XLogP6.46
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.25
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine (CID 142505503) is N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine is Clc1ccc(CCNCc2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl.
What is the InChIKey of N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine?
The InChIKey is NGNDBEZYYAWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2.
What are the key properties of N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine?
N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine has a molecular weight of 481.25 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 142505503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).