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

C23H24N2O3S — CID 25163377

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CC(C)c2ccccc2)cs1
InChIInChI=1S/C23H24N2O3S/c1-16-8-6-7-11-20(16)25-21(26)13-22-24-19(15-29-22)14-28-23(27)12-17(2)18-9-4-3-5-10-18/h3-11,15,17H,12-14H2,1-2H3,(H,25,26)
InChIKeyMVDNRZLAJDVTFB-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.87
Rot. Bonds8

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate (PubChem CID 25163377) 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 3-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
PubChem CID25163377
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CC(C)c2ccccc2)cs1
InChIInChI=1S/C23H24N2O3S/c1-16-8-6-7-11-20(16)25-21(26)13-22-24-19(15-29-22)14-28-23(27)12-17(2)18-9-4-3-5-10-18/h3-11,15,17H,12-14H2,1-2H3,(H,25,26)
InChIKeyMVDNRZLAJDVTFB-UHFFFAOYSA-N
XLogP4.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4858226
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42989707
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2535825
2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203910

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate (CID 25163377) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)CC(C)c2ccccc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate?
The InChIKey is MVDNRZLAJDVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-16-8-6-7-11-20(16)25-21(26)13-22-24-19(15-29-22)14-28-23(27)12-17(2)18-9-4-3-5-10-18/h3-11,15,17H,12-14H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 4.87, 8 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 3-phenylbutanoate is sourced from PubChem (CID 25163377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).