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

C20H22N2O5S — CID 42921058

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

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

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Related Compounds

(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715162
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(1-phenylethyl)benzamide
CID 18108333
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
CID 58431987
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
CID 158451674
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methoxy-N-methylbenzamide
CID 47121212

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).