methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate

C12H9Cl3N2O2S — CID 80574111

IUPACmethyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C12H9Cl3N2O2S/c1-19-10(18)4-7-5-20-12(16-7)17-11-8(14)2-6(13)3-9(11)15/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyKEBIWPCSLVFCCN-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.56
Rot. Bonds4

About methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 80574111) has the molecular formula C12H9Cl3N2O2S and a molecular weight of 351.64 g/mol. Its IUPAC name is methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID80574111
Molecular FormulaC12H9Cl3N2O2S
Molecular Weight351.64 g/mol
Exact Mass349.95
IUPAC Namemethyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C12H9Cl3N2O2S/c1-19-10(18)4-7-5-20-12(16-7)17-11-8(14)2-6(13)3-9(11)15/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyKEBIWPCSLVFCCN-UHFFFAOYSA-N
XLogP4.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate (CID 80574111) is methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(Nc2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is KEBIWPCSLVFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2S/c1-19-10(18)4-7-5-20-12(16-7)17-11-8(14)2-6(13)3-9(11)15/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 351.64 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).