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

C21H20N2O3S2 — CID 24820033

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S2/c1-15-7-5-6-10-18(15)23-19(24)11-20-22-16(13-28-20)12-26-21(25)14-27-17-8-3-2-4-9-17/h2-10,13H,11-12,14H2,1H3,(H,23,24)
InChIKeyWYIQMDFGIOQIDD-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.47
Rot. Bonds8

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate (PubChem CID 24820033) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate
PubChem CID24820033
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S2/c1-15-7-5-6-10-18(15)23-19(24)11-20-22-16(13-28-20)12-26-21(25)14-27-17-8-3-2-4-9-17/h2-10,13H,11-12,14H2,1H3,(H,23,24)
InChIKeyWYIQMDFGIOQIDD-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 24685980
Anithiactin A
CID 71081197
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 24819686
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 16277725
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(benzenesulfonamido)propanoate
CID 16281361
[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-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24981080
[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-(3,4-dimethylphenyl)sulfanylacetate
CID 25161837
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25162348
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylbutanoate
CID 25162399
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 25162690

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate (CID 24820033) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccccc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate?
The InChIKey is WYIQMDFGIOQIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15-7-5-6-10-18(15)23-19(24)11-20-22-16(13-28-20)12-26-21(25)14-27-17-8-3-2-4-9-17/h2-10,13H,11-12,14H2,1H3,(H,23,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylsulfanylacetate has a molecular weight of 412.54 g/mol, XLogP of 4.47, 8 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 2-phenylsulfanylacetate is sourced from PubChem (CID 24820033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).