[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C20H19N3O5S — CID 18205676

IUPAC[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESN#Cc1ccccc1NC(=O)CCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H19N3O5S/c21-14-16-4-1-2-5-18(16)22-19(24)10-12-28-20(25)15-6-8-17(9-7-15)23-11-3-13-29(23,26)27/h1-2,4-9H,3,10-13H2,(H,22,24)
InChIKeyUKMWNKDLRDVEBE-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.28
Rot. Bonds6

About [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 18205676) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID18205676
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESN#Cc1ccccc1NC(=O)CCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H19N3O5S/c21-14-16-4-1-2-5-18(16)22-19(24)10-12-28-20(25)15-6-8-17(9-7-15)23-11-3-13-29(23,26)27/h1-2,4-9H,3,10-13H2,(H,22,24)
InChIKeyUKMWNKDLRDVEBE-UHFFFAOYSA-N
XLogP2.28
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenylpropanamide
CID 7627477
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099198
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 24523242
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
N-(2-cyanophenyl)-2-(4-piperidin-1-ylphenyl)acetamide
CID 110651282
N-(2-cyanophenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110864681
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
N-(2-cyanophenyl)-4-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106669459
benzyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 7627537

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 18205676) is [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is N#Cc1ccccc1NC(=O)CCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is UKMWNKDLRDVEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-14-16-4-1-2-5-18(16)22-19(24)10-12-28-20(25)15-6-8-17(9-7-15)23-11-3-13-29(23,26)27/h1-2,4-9H,3,10-13H2,(H,22,24).
What are the key properties of [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoanilino)-3-oxopropyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 18205676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).