N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide

C21H24N2O5S3 — CID 55527747

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H24N2O5S3/c24-19(4-2-1-3-15-7-10-29-31-15)22-8-9-23-20(25)18(30-21(23)26)12-14-5-6-16-17(11-14)28-13-27-16/h5-6,11-12,15H,1-4,7-10,13H2,(H,22,24)/b18-12-
InChIKeyHZLCPMRCORPOLT-PDGQHHTCSA-N
MW480.63 g/mol
LogP4.28
Rot. Bonds9

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 55527747) has the molecular formula C21H24N2O5S3 and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID55527747
Molecular FormulaC21H24N2O5S3
Molecular Weight480.63 g/mol
Exact Mass480.08
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H24N2O5S3/c24-19(4-2-1-3-15-7-10-29-31-15)22-8-9-23-20(25)18(30-21(23)26)12-14-5-6-16-17(11-14)28-13-27-16/h5-6,11-12,15H,1-4,7-10,13H2,(H,22,24)/b18-12-
InChIKeyHZLCPMRCORPOLT-PDGQHHTCSA-N
XLogP4.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 26210942
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
CID 55434696
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 2635867
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2675390

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide (CID 55527747) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is HZLCPMRCORPOLT-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H24N2O5S3/c24-19(4-2-1-3-15-7-10-29-31-15)22-8-9-23-20(25)18(30-21(23)26)12-14-5-6-16-17(11-14)28-13-27-16/h5-6,11-12,15H,1-4,7-10,13H2,(H,22,24)/b18-12-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 480.63 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 55527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).