N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

C21H18N4O3S2 — CID 6409432

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c2ccccc12)NCCN1C(=O)CSC1=O
InChIInChI=1S/C21H18N4O3S2/c26-17(22-10-11-25-18(27)13-30-21(25)28)12-29-20-16-9-5-4-8-15(16)19(23-24-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)
InChIKeyKWSBCOKBNOZCAX-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.20
Rot. Bonds7

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (PubChem CID 6409432) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
PubChem CID6409432
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c2ccccc12)NCCN1C(=O)CSC1=O
InChIInChI=1S/C21H18N4O3S2/c26-17(22-10-11-25-18(27)13-30-21(25)28)12-29-20-16-9-5-4-8-15(16)19(23-24-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)
InChIKeyKWSBCOKBNOZCAX-UHFFFAOYSA-N
XLogP3.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide 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 N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (CID 6409432) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is O=C(CSc1nnc(-c2ccccc2)c2ccccc12)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is KWSBCOKBNOZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c26-17(22-10-11-25-18(27)13-30-21(25)28)12-29-20-16-9-5-4-8-15(16)19(23-24-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 438.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 6409432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).