[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate

C22H22N2O4S — CID 4790958

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-21-24-18(14-29-21)13-28-22(26)11-16-5-9-19(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyYTOYNHNWRHFJNV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.93
Rot. Bonds8

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

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate (PubChem CID 4790958) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
PubChem CID4790958
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-21-24-18(14-29-21)13-28-22(26)11-16-5-9-19(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyYTOYNHNWRHFJNV-UHFFFAOYSA-N
XLogP3.93
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate (CID 4790958) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate?
The InChIKey is YTOYNHNWRHFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-21-24-18(14-29-21)13-28-22(26)11-16-5-9-19(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate has a molecular weight of 410.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 4790958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).