N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide

C13H13N5O4S — CID 154777200

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
SMILES[H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C13H13N5O4S/c14-12(15)18-13-17-11(20)9(23-13)4-10(19)16-6-1-2-7-8(3-6)22-5-21-7/h1-3,9H,4-5H2,(H,16,19)(H4,14,15,17,18,20)
InChIKeyXYIMKWYGLKLQOD-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.22
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide (PubChem CID 154777200) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
PubChem CID154777200
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
SMILES[H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C13H13N5O4S/c14-12(15)18-13-17-11(20)9(23-13)4-10(19)16-6-1-2-7-8(3-6)22-5-21-7/h1-3,9H,4-5H2,(H,16,19)(H4,14,15,17,18,20)
InChIKeyXYIMKWYGLKLQOD-UHFFFAOYSA-N
XLogP0.22
TPSA138.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide 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

2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)-N-naphthalen-1-ylacetamide
CID 154777202
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 2897686
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 135609846
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1419014
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135794860
2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 135531774
1-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)guanidine
CID 146674376
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 110698561
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 19059470
(1E)-1-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]guanidine
CID 138376648

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide (CID 154777200) is N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide is [H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The InChIKey is XYIMKWYGLKLQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c14-12(15)18-13-17-11(20)9(23-13)4-10(19)16-6-1-2-7-8(3-6)22-5-21-7/h1-3,9H,4-5H2,(H,16,19)(H4,14,15,17,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide has a molecular weight of 335.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide is sourced from PubChem (CID 154777200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).