[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

C18H20N2O5S2 — CID 8815676

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-12-2-4-13(5-3-12)18-20-15(10-26-18)8-17(22)25-9-16(21)19-14-6-7-27(23,24)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeySJPWLWWJQCDETN-CQSZACIVSA-N
MW408.50 g/mol
LogP1.51
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8815676) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8815676
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-12-2-4-13(5-3-12)18-20-15(10-26-18)8-17(22)25-9-16(21)19-14-6-7-27(23,24)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeySJPWLWWJQCDETN-CQSZACIVSA-N
XLogP1.51
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815631
N-(1,1-dioxothiolan-3-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 46558909
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 51929410
N-(4-ethylcyclohexyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 112816461
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 38531804
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 17398664
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815602
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 8815676) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1ccc(-c2nc(CC(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is SJPWLWWJQCDETN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-12-2-4-13(5-3-12)18-20-15(10-26-18)8-17(22)25-9-16(21)19-14-6-7-27(23,24)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 408.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8815676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).