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

C12H11Cl3N2S — CID 62070827

IUPAC2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCc1nc(CNc2cc(Cl)c(Cl)cc2Cl)cs1
InChIInChI=1S/C12H11Cl3N2S/c1-2-12-17-7(6-18-12)5-16-11-4-9(14)8(13)3-10(11)15/h3-4,6,16H,2,5H2,1H3
InChIKeyLZKURKWFGYTFIU-UHFFFAOYSA-N
MW321.66 g/mol
LogP5.28
Rot. Bonds4

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

2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 62070827) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID62070827
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC Name2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCc1nc(CNc2cc(Cl)c(Cl)cc2Cl)cs1
InChIInChI=1S/C12H11Cl3N2S/c1-2-12-17-7(6-18-12)5-16-11-4-9(14)8(13)3-10(11)15/h3-4,6,16H,2,5H2,1H3
InChIKeyLZKURKWFGYTFIU-UHFFFAOYSA-N
XLogP5.28
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 ≤ 55.28
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-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methoxyaniline
CID 107266062
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107644497
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699387
3-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 60727503
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
2,5-dichloro-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115755781
2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
CID 114003072
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]pentan-3-amine
CID 60727178
1-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 55034636
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
1-(4-ethylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 103629573

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline (CID 62070827) is 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline is CCc1nc(CNc2cc(Cl)c(Cl)cc2Cl)cs1.
What is the InChIKey of 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is LZKURKWFGYTFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-2-12-17-7(6-18-12)5-16-11-4-9(14)8(13)3-10(11)15/h3-4,6,16H,2,5H2,1H3.
What are the key properties of 2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline?
2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 321.66 g/mol, XLogP of 5.28, 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-ethyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 62070827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).