2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline

C12H11Cl3N2S — CID 62072016

IUPAC2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1CCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7-12(18-6-17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3H2,1H3
InChIKeyAUGLLGCGKAFLSG-UHFFFAOYSA-N
MW321.66 g/mol
LogP5.07
Rot. Bonds4

About 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline

2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 62072016) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
PubChem CID62072016
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC Name2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1CCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7-12(18-6-17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3H2,1H3
InChIKeyAUGLLGCGKAFLSG-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62071151
5,7-dichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65473503
2,3,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62809050
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62809929
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenylaniline
CID 62070632
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 62071321
5-chloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65473320
5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82016405
4-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62069570
2-(difluoromethylsulfanyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 55034725
2,3-dimethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]butan-2-ol
CID 103993489

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (CID 62072016) is 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is Cc1ncsc1CCNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is AUGLLGCGKAFLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-7-12(18-6-17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3H2,1H3.
What are the key properties of 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 321.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 62072016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).