[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C15H18N2O6S2 — CID 7632587

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCN(c1ccc(C(=O)COC(=O)CN2CCSC2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C15H18N2O6S2/c1-16(25(2,21)22)12-5-3-11(4-6-12)13(18)10-23-14(19)9-17-7-8-24-15(17)20/h3-6H,7-10H2,1-2H3
InChIKeyLJPNITKCPFXEGJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.98
Rot. Bonds7

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7632587) has the molecular formula C15H18N2O6S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7632587
Molecular FormulaC15H18N2O6S2
Molecular Weight386.45 g/mol
Exact Mass386.06
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCN(c1ccc(C(=O)COC(=O)CN2CCSC2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C15H18N2O6S2/c1-16(25(2,21)22)12-5-3-11(4-6-12)13(18)10-23-14(19)9-17-7-8-24-15(17)20/h3-6H,7-10H2,1-2H3
InChIKeyLJPNITKCPFXEGJ-UHFFFAOYSA-N
XLogP0.98
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632115
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7522575
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 24653661
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458334
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7516811
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(furan-2-yl)propanoate
CID 9487434
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 9458738
[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632012

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7632587) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is CN(c1ccc(C(=O)COC(=O)CN2CCSC2=O)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is LJPNITKCPFXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S2/c1-16(25(2,21)22)12-5-3-11(4-6-12)13(18)10-23-14(19)9-17-7-8-24-15(17)20/h3-6H,7-10H2,1-2H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 386.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7632587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).