[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate

C20H20N2O4S2 — CID 55373574

IUPAC[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccsc2)cs1
InChIInChI=1S/C20H20N2O4S2/c1-25-17-5-3-2-4-16(17)22-18(23)10-19-21-15(13-28-19)11-26-20(24)7-6-14-8-9-27-12-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyVGHAMZCXXQMVPT-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.07
Rot. Bonds9

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate (PubChem CID 55373574) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
PubChem CID55373574
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccsc2)cs1
InChIInChI=1S/C20H20N2O4S2/c1-25-17-5-3-2-4-16(17)22-18(23)10-19-21-15(13-28-19)11-26-20(24)7-6-14-8-9-27-12-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyVGHAMZCXXQMVPT-UHFFFAOYSA-N
XLogP4.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358892
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424472
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442807
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367271
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55316660
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33420129
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate (CID 55373574) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate is COc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccsc2)cs1.
What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate?
The InChIKey is VGHAMZCXXQMVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-25-17-5-3-2-4-16(17)22-18(23)10-19-21-15(13-28-19)11-26-20(24)7-6-14-8-9-27-12-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate?
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate has a molecular weight of 416.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 55373574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).