[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate

C19H14Cl3N3O3S — CID 16509046

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C19H14Cl3N3O3S/c1-10-4-2-3-5-13(10)25-14(26)6-15-24-11(9-29-15)8-28-19(27)18-17(22)16(21)12(20)7-23-18/h2-5,7,9H,6,8H2,1H3,(H,25,26)
InChIKeyQTOCBGQAJYATCY-UHFFFAOYSA-N
MW470.77 g/mol
LogP5.34
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509046) has the molecular formula C19H14Cl3N3O3S and a molecular weight of 470.77 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509046
Molecular FormulaC19H14Cl3N3O3S
Molecular Weight470.77 g/mol
Exact Mass468.98
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C19H14Cl3N3O3S/c1-10-4-2-3-5-13(10)25-14(26)6-15-24-11(9-29-15)8-28-19(27)18-17(22)16(21)12(20)7-23-18/h2-5,7,9H,6,8H2,1H3,(H,25,26)
InChIKeyQTOCBGQAJYATCY-UHFFFAOYSA-N
XLogP5.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate (CID 16509046) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is QTOCBGQAJYATCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O3S/c1-10-4-2-3-5-13(10)25-14(26)6-15-24-11(9-29-15)8-28-19(27)18-17(22)16(21)12(20)7-23-18/h2-5,7,9H,6,8H2,1H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 470.77 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).