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

C22H22N2O4S — CID 24819686

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CCOc2ccccc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-17(15-29-21)14-28-22(26)11-12-27-18-8-3-2-4-9-18/h2-10,15H,11-14H2,1H3,(H,24,25)
InChIKeyFBKIFUSAXZRLHH-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.15
Rot. Bonds9

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate (PubChem CID 24819686) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
PubChem CID24819686
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CCOc2ccccc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-17(15-29-21)14-28-22(26)11-12-27-18-8-3-2-4-9-18/h2-10,15H,11-14H2,1H3,(H,24,25)
InChIKeyFBKIFUSAXZRLHH-UHFFFAOYSA-N
XLogP4.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxyphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015502
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 4791518
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16245966
N-(3,4-dimethylphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015478
N-(3,5-dimethylphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015480
N-(4-chlorophenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015508
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16279412
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 24817952
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 24819887
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 24978777
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 24981001
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate (CID 24819686) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCOc2ccccc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
The InChIKey is FBKIFUSAXZRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-17(15-29-21)14-28-22(26)11-12-27-18-8-3-2-4-9-18/h2-10,15H,11-14H2,1H3,(H,24,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate has a molecular weight of 410.50 g/mol, XLogP of 4.15, 9 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-phenoxypropanoate is sourced from PubChem (CID 24819686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).