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

C12H11Cl3N2S — CID 43759104

IUPAC2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1C(C)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-6-12(18-5-16-6)7(2)17-11-4-9(14)8(13)3-10(11)15/h3-5,7,17H,1-2H3
InChIKeyGMNLVCQWHHBQMB-UHFFFAOYSA-N
MW321.66 g/mol
LogP5.58
Rot. Bonds3

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

2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 43759104) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
PubChem CID43759104
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC Name2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1C(C)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-6-12(18-5-16-6)7(2)17-11-4-9(14)8(13)3-10(11)15/h3-5,7,17H,1-2H3
InChIKeyGMNLVCQWHHBQMB-UHFFFAOYSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.66
LogP ≤ 55.58
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

2-chloro-5-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 103936659
2-chloro-5-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107527119
2,6-dichloro-4-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 83076710
2,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43755779
4-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43762336
2,4-difluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43763933
2-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-4-amine
CID 80528014
6-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]quinolin-8-amine
CID 43778931
2-bromo-6-chloro-4-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107610172
5-bromo-2-iodo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 114259232
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756143
N,4-dimethyl-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 43787391

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (CID 43759104) is 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is Cc1ncsc1C(C)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is GMNLVCQWHHBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-6-12(18-5-16-6)7(2)17-11-4-9(14)8(13)3-10(11)15/h3-5,7,17H,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
2,4,5-trichloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 321.66 g/mol, XLogP of 5.58, 3 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-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 43759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).