N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H16N2O7S — CID 3908393

IUPACN-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1O
InChIInChI=1S/C20H16N2O7S/c1-27-14-4-2-11(6-13(14)23)7-17-19(25)22(20(26)30-17)9-18(24)21-12-3-5-15-16(8-12)29-10-28-15/h2-8,23H,9-10H2,1H3,(H,21,24)
InChIKeyIGPYWEFJPKHNSD-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3908393) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID3908393
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1O
InChIInChI=1S/C20H16N2O7S/c1-27-14-4-2-11(6-13(14)23)7-17-19(25)22(20(26)30-17)9-18(24)21-12-3-5-15-16(8-12)29-10-28-15/h2-8,23H,9-10H2,1H3,(H,21,24)
InChIKeyIGPYWEFJPKHNSD-UHFFFAOYSA-N
XLogP2.80
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170580
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163866
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156851
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169077
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126205407
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182076
N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126176200
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126161869
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160185

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 3908393) is N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IGPYWEFJPKHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-27-14-4-2-11(6-13(14)23)7-17-19(25)22(20(26)30-17)9-18(24)21-12-3-5-15-16(8-12)29-10-28-15/h2-8,23H,9-10H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 428.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3908393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).