N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride

C12H14ClN3O4S — CID 119618986

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)CN1CSCC1=O)OCO2
InChIInChI=1S/C12H13N3O4S.ClH/c13-7-1-9-10(19-6-18-9)2-8(7)14-11(16)3-15-5-20-4-12(15)17;/h1-2H,3-6,13H2,(H,14,16);1H
InChIKeyADFQVRYVDMZCFA-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.89
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride (PubChem CID 119618986) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride
PubChem CID119618986
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)CN1CSCC1=O)OCO2
InChIInChI=1S/C12H13N3O4S.ClH/c13-7-1-9-10(19-6-18-9)2-8(7)14-11(16)3-15-5-20-4-12(15)17;/h1-2H,3-6,13H2,(H,14,16);1H
InChIKeyADFQVRYVDMZCFA-UHFFFAOYSA-N
XLogP0.89
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-oxoazocan-1-yl)acetamide;hydrochloride
CID 119619025
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide;hydrochloride
CID 119618728
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119619009
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 119618971
N-(2-acetylphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 31512402
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391
N-(6-amino-3-pyridinyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride
CID 119516443
N-(6-amino-1,3-benzodioxol-5-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide;hydrochloride
CID 119618575
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
N-(2-chloro-4,5-dimethoxyphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18139959
N-(6-amino-1,3-benzodioxol-5-yl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide;hydrochloride
CID 119618318

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride (CID 119618986) is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)CN1CSCC1=O)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride?
The InChIKey is ADFQVRYVDMZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S.ClH/c13-7-1-9-10(19-6-18-9)2-8(7)14-11(16)3-15-5-20-4-12(15)17;/h1-2H,3-6,13H2,(H,14,16);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride has a molecular weight of 331.78 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 119618986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).