S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride

C25H36ClN3O6S3 — CID 11534535

IUPACS-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
SMILESCC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CN.Cl
InChIInChI=1S/C25H35N3O6S3.ClH/c1-17(29)36-20(11-14-35-23(31)16-26)5-3-4-6-22(30)28(2)12-13-34-19-9-7-18(8-10-19)15-21-24(32)27-25(33)37-21;/h7-10,20-21H,3-6,11-16,26H2,1-2H3,(H,27,32,33);1H
InChIKeyICNUNTKLNFQVQN-UHFFFAOYSA-N
MW606.23 g/mol
LogP3.66
Rot. Bonds16

About S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride

S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride (PubChem CID 11534535) has the molecular formula C25H36ClN3O6S3 and a molecular weight of 606.23 g/mol. Its IUPAC name is S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride.

Molecular Properties

Compound NameS-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
PubChem CID11534535
Molecular FormulaC25H36ClN3O6S3
Molecular Weight606.23 g/mol
Exact Mass605.15
IUPAC NameS-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
SMILESCC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CN.Cl
InChIInChI=1S/C25H35N3O6S3.ClH/c1-17(29)36-20(11-14-35-23(31)16-26)5-3-4-6-22(30)28(2)12-13-34-19-9-7-18(8-10-19)15-21-24(32)27-25(33)37-21;/h7-10,20-21H,3-6,11-16,26H2,1-2H3,(H,27,32,33);1H
InChIKeyICNUNTKLNFQVQN-UHFFFAOYSA-N
XLogP3.66
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.23
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride?
The IUPAC name of S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride (CID 11534535) is S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride.
What is the SMILES notation for S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride?
The canonical SMILES for S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride is CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CN.Cl.
What is the InChIKey of S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride?
The InChIKey is ICNUNTKLNFQVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S3.ClH/c1-17(29)36-20(11-14-35-23(31)16-26)5-3-4-6-22(30)28(2)12-13-34-19-9-7-18(8-10-19)15-21-24(32)27-25(33)37-21;/h7-10,20-21H,3-6,11-16,26H2,1-2H3,(H,27,32,33);1H.
What are the key properties of S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride?
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride has a molecular weight of 606.23 g/mol, XLogP of 3.66, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride is sourced from PubChem (CID 11534535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).