ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate

C13H11Cl3N2O2S — CID 79370989

IUPACethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N2O2S/c1-3-20-13(19)11-6(2)18-21-12(11)17-10-5-8(15)7(14)4-9(10)16/h4-5,17H,3H2,1-2H3
InChIKeyZCBAIHHPJRNDDO-UHFFFAOYSA-N
MW365.67 g/mol
LogP5.33
Rot. Bonds4

About ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate

ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate (PubChem CID 79370989) has the molecular formula C13H11Cl3N2O2S and a molecular weight of 365.67 g/mol. Its IUPAC name is ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
PubChem CID79370989
Molecular FormulaC13H11Cl3N2O2S
Molecular Weight365.67 g/mol
Exact Mass363.96
IUPAC Nameethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N2O2S/c1-3-20-13(19)11-6(2)18-21-12(11)17-10-5-8(15)7(14)4-9(10)16/h4-5,17H,3H2,1-2H3
InChIKeyZCBAIHHPJRNDDO-UHFFFAOYSA-N
XLogP5.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 107810495
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79371007
ethyl 5-(3-fluoro-2-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364095
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-[2-(methoxymethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79371639
ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649
ethyl 5-[(1-ethylpyrazol-4-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79375656
ethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79376002
1-[5-(2,4-dichloroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376164
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 114841042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate (CID 79370989) is ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate?
The InChIKey is ZCBAIHHPJRNDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O2S/c1-3-20-13(19)11-6(2)18-21-12(11)17-10-5-8(15)7(14)4-9(10)16/h4-5,17H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate has a molecular weight of 365.67 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79370989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).