[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate

C23H24N2O3S — CID 24818322

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C23H24N2O3S/c1-14-9-16(3)22(17(4)10-14)23(27)28-12-18-13-29-21(24-18)11-20(26)25-19-8-6-5-7-15(19)2/h5-10,13H,11-12H2,1-4H3,(H,25,26)
InChIKeyFOJPBOPSCUQFAI-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.91
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 24818322) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID24818322
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C23H24N2O3S/c1-14-9-16(3)22(17(4)10-14)23(27)28-12-18-13-29-21(24-18)11-20(26)25-19-8-6-5-7-15(19)2/h5-10,13H,11-12H2,1-4H3,(H,25,26)
InChIKeyFOJPBOPSCUQFAI-UHFFFAOYSA-N
XLogP4.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate (CID 24818322) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is FOJPBOPSCUQFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-14-9-16(3)22(17(4)10-14)23(27)28-12-18-13-29-21(24-18)11-20(26)25-19-8-6-5-7-15(19)2/h5-10,13H,11-12H2,1-4H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 24818322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).