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[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C20H22N2O5S — CID 42921058

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-21(2)19(23)18(15-7-4-3-5-8-15)27-20(24)16-9-11-17(12-10-16)22-13-6-14-28(22,25)26/h3-5,7-12,18H,6,13-14H2,1-2H3
InChIKeyOPLQWDNSDIWYNL-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.21
Rot. Bonds5

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 42921058) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID42921058
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-21(2)19(23)18(15-7-4-3-5-8-15)27-20(24)16-9-11-17(12-10-16)22-13-6-14-28(22,25)26/h3-5,7-12,18H,6,13-14H2,1-2H3
InChIKeyOPLQWDNSDIWYNL-UHFFFAOYSA-N
XLogP2.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 42921058) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CN(C)C(=O)C(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is OPLQWDNSDIWYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21(2)19(23)18(15-7-4-3-5-8-15)27-20(24)16-9-11-17(12-10-16)22-13-6-14-28(22,25)26/h3-5,7-12,18H,6,13-14H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 42921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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