N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine

C12H11Cl3N2S — CID 104878329

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C12H11Cl3N2S/c13-9-2-1-8(10(14)5-9)3-4-16-7-12-17-6-11(15)18-12/h1-2,5-6,16H,3-4,7H2
InChIKeyIKSZVEVTFBJDHD-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.44
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 104878329) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID104878329
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C12H11Cl3N2S/c13-9-2-1-8(10(14)5-9)3-4-16-7-12-17-6-11(15)18-12/h1-2,5-6,16H,3-4,7H2
InChIKeyIKSZVEVTFBJDHD-UHFFFAOYSA-N
XLogP4.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-N-[(5-pyridin-3-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272585
4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272489
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
2-(2,4-dichlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272468
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271610
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271591
2-(2,4-dichlorophenyl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80707891
1-(2,4-dichlorophenyl)-N-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]methanamine
CID 53272623
N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53273297
2-(2,4-dichlorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63422918
2-(2,4-dichlorophenyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 64539502
2-(2,4-dichlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 43088170

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 104878329) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine is Clc1ccc(CCNCc2ncc(Cl)s2)c(Cl)c1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is IKSZVEVTFBJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c13-9-2-1-8(10(14)5-9)3-4-16-7-12-17-6-11(15)18-12/h1-2,5-6,16H,3-4,7H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 321.66 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 104878329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).