methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate

C13H11Cl3N2O2S — CID 18672263

IUPACmethyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate
SMILESCCc1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1C(=O)OC
InChIInChI=1S/C13H11Cl3N2O2S/c1-3-9-11(12(19)20-2)21-13(17-9)18-10-7(15)4-6(14)5-8(10)16/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeySAZNAWIOHKIDIF-UHFFFAOYSA-N
MW365.67 g/mol
LogP5.20
Rot. Bonds4

About methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate

methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate (PubChem CID 18672263) has the molecular formula C13H11Cl3N2O2S and a molecular weight of 365.67 g/mol. Its IUPAC name is methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate
PubChem CID18672263
Molecular FormulaC13H11Cl3N2O2S
Molecular Weight365.67 g/mol
Exact Mass363.96
IUPAC Namemethyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate
SMILESCCc1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1C(=O)OC
InChIInChI=1S/C13H11Cl3N2O2S/c1-3-9-11(12(19)20-2)21-13(17-9)18-10-7(15)4-6(14)5-8(10)16/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeySAZNAWIOHKIDIF-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate (CID 18672263) is methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate is CCc1nc(Nc2c(Cl)cc(Cl)cc2Cl)sc1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is SAZNAWIOHKIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O2S/c1-3-9-11(12(19)20-2)21-13(17-9)18-10-7(15)4-6(14)5-8(10)16/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate?
methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 365.67 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18672263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).