N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide

C23H19N3O6S — CID 55598067

IUPACN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide
SMILESCC(Oc1ccccc1C#N)C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C23H19N3O6S/c1-14(32-17-5-3-2-4-16(17)12-24)21(27)25-8-9-26-22(28)20(33-23(26)29)11-15-6-7-18-19(10-15)31-13-30-18/h2-7,10-11,14H,8-9,13H2,1H3,(H,25,27)/b20-11+
InChIKeyQUDHXEMIQRVQJK-RGVLZGJSSA-N
MW465.49 g/mol
LogP2.91
Rot. Bonds7

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide (PubChem CID 55598067) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 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-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide
PubChem CID55598067
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide
SMILESCC(Oc1ccccc1C#N)C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C23H19N3O6S/c1-14(32-17-5-3-2-4-16(17)12-24)21(27)25-8-9-26-22(28)20(33-23(26)29)11-15-6-7-18-19(10-15)31-13-30-18/h2-7,10-11,14H,8-9,13H2,1H3,(H,25,27)/b20-11+
InChIKeyQUDHXEMIQRVQJK-RGVLZGJSSA-N
XLogP2.91
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(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]-2,2-diphenylacetamide
CID 2675558
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-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide
CID 17470616
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-[1-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 71904174
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]pentanamide
CID 8839891
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-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38355384
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

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-cyanophenoxy)propanamide?
The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide (CID 55598067) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide.
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-cyanophenoxy)propanamide?
The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide is CC(Oc1ccccc1C#N)C(=O)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-cyanophenoxy)propanamide?
The InChIKey is QUDHXEMIQRVQJK-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-14(32-17-5-3-2-4-16(17)12-24)21(27)25-8-9-26-22(28)20(33-23(26)29)11-15-6-7-18-19(10-15)31-13-30-18/h2-7,10-11,14H,8-9,13H2,1H3,(H,25,27)/b20-11+.
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-cyanophenoxy)propanamide?
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide has a molecular weight of 465.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-cyanophenoxy)propanamide is sourced from PubChem (CID 55598067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).