2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide

C21H21N3O5S — CID 5033331

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide
SMILESCNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21N3O5S/c1-22-19(25)10-18-20(26)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,25)/b23-21-
InChIKeyHMTSHEWYYIQAFB-LNVKXUELSA-N
MW427.48 g/mol
LogP2.69
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide (PubChem CID 5033331) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide
PubChem CID5033331
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide
SMILESCNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21N3O5S/c1-22-19(25)10-18-20(26)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,25)/b23-21-
InChIKeyHMTSHEWYYIQAFB-LNVKXUELSA-N
XLogP2.69
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 3308000
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141383
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41242479
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 41244936
N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 2363014
N-(4-acetylphenyl)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 5057323
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363142
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363147
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2393099
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2393096
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4155390
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98142400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide (CID 5033331) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide is CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide?
The InChIKey is HMTSHEWYYIQAFB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-22-19(25)10-18-20(26)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,25)/b23-21-.
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide has a molecular weight of 427.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 5033331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).