N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide

C24H22N2O6S — CID 2635885

IUPACN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
SMILESO=C(COc1ccc2c(c1)CCC2)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H22N2O6S/c27-22(13-30-18-6-5-16-2-1-3-17(16)12-18)25-8-9-26-23(28)21(33-24(26)29)11-15-4-7-19-20(10-15)32-14-31-19/h4-7,10-12H,1-3,8-9,13-14H2,(H,25,27)/b21-11+
InChIKeyOGSJZBMIKUXDBW-SRZZPIQSSA-N
MW466.52 g/mol
LogP3.14
Rot. Bonds7

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide (PubChem CID 2635885) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
PubChem CID2635885
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
SMILESO=C(COc1ccc2c(c1)CCC2)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H22N2O6S/c27-22(13-30-18-6-5-16-2-1-3-17(16)12-18)25-8-9-26-23(28)21(33-24(26)29)11-15-4-7-19-20(10-15)32-14-31-19/h4-7,10-12H,1-3,8-9,13-14H2,(H,25,27)/b21-11+
InChIKeyOGSJZBMIKUXDBW-SRZZPIQSSA-N
XLogP3.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2675352
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-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
CID 16601667
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 16601677
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
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
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
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]-2,4-difluorobenzamide
CID 26211044

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide?
The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide (CID 2635885) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide.
What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide?
The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide is O=C(COc1ccc2c(c1)CCC2)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide?
The InChIKey is OGSJZBMIKUXDBW-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H22N2O6S/c27-22(13-30-18-6-5-16-2-1-3-17(16)12-18)25-8-9-26-23(28)21(33-24(26)29)11-15-4-7-19-20(10-15)32-14-31-19/h4-7,10-12H,1-3,8-9,13-14H2,(H,25,27)/b21-11+.
What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide?
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide is sourced from PubChem (CID 2635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).