3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide

C19H21BrN2O2S — CID 20525394

IUPAC3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide
SMILESBr.CC1(c2ccccc2)SC(=O)N(CCNCc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S.BrH/c1-19(16-10-6-3-7-11-16)17(22)21(18(23)24-19)13-12-20-14-15-8-4-2-5-9-15;/h2-11,20H,12-14H2,1H3;1H
InChIKeyFUUIMUIRMLPSIQ-UHFFFAOYSA-N
MW421.36 g/mol
LogP3.96
Rot. Bonds6

About 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide

3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide (PubChem CID 20525394) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide.

Molecular Properties

Compound Name3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide
PubChem CID20525394
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide
SMILESBr.CC1(c2ccccc2)SC(=O)N(CCNCc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S.BrH/c1-19(16-10-6-3-7-11-16)17(22)21(18(23)24-19)13-12-20-14-15-8-4-2-5-9-15;/h2-11,20H,12-14H2,1H3;1H
InChIKeyFUUIMUIRMLPSIQ-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide?
The IUPAC name of 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide (CID 20525394) is 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide.
What is the SMILES notation for 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide?
The canonical SMILES for 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide is Br.CC1(c2ccccc2)SC(=O)N(CCNCc2ccccc2)C1=O.
What is the InChIKey of 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide?
The InChIKey is FUUIMUIRMLPSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S.BrH/c1-19(16-10-6-3-7-11-16)17(22)21(18(23)24-19)13-12-20-14-15-8-4-2-5-9-15;/h2-11,20H,12-14H2,1H3;1H.
What are the key properties of 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide?
3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide has a molecular weight of 421.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)ethyl]-5-methyl-5-phenyl-1,3-thiazolidine-2,4-dione;hydrobromide is sourced from PubChem (CID 20525394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).