[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C21H21NO5S — CID 18099206

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO5S/c23-20(18-6-5-15-3-1-4-17(15)13-18)14-27-21(24)16-7-9-19(10-8-16)22-11-2-12-28(22,25)26/h5-10,13H,1-4,11-12,14H2
InChIKeyLYNJZRIPIJQZQJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.75
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 18099206) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID18099206
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO5S/c23-20(18-6-5-15-3-1-4-17(15)13-18)14-27-21(24)16-7-9-19(10-8-16)22-11-2-12-28(22,25)26/h5-10,13H,1-4,11-12,14H2
InChIKeyLYNJZRIPIJQZQJ-UHFFFAOYSA-N
XLogP2.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099158
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099179
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18145236
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099184
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
[(E)-pent-2-enyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 60554605
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 18099206) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is LYNJZRIPIJQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c23-20(18-6-5-15-3-1-4-17(15)13-18)14-27-21(24)16-7-9-19(10-8-16)22-11-2-12-28(22,25)26/h5-10,13H,1-4,11-12,14H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 399.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 18099206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).