N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C23H22N2O6S — CID 126203539

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-9-29-17-6-3-15(4-7-17)12-20-22(27)25(23(28)32-20)14-21(26)24-16-5-8-18-19(13-16)31-11-10-30-18/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,26)/b20-12-
InChIKeyBFCMKTULUUTJHA-NDENLUEZSA-N
MW454.50 g/mol
LogP3.92
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126203539) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126203539
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-9-29-17-6-3-15(4-7-17)12-20-22(27)25(23(28)32-20)14-21(26)24-16-5-8-18-19(13-16)31-11-10-30-18/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,26)/b20-12-
InChIKeyBFCMKTULUUTJHA-NDENLUEZSA-N
XLogP3.92
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.92
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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126174940
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126163618
2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126213281
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126203210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126212529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126203632
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126204619
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126208595
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126210298
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126207120
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126203539) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BFCMKTULUUTJHA-NDENLUEZSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-9-29-17-6-3-15(4-7-17)12-20-22(27)25(23(28)32-20)14-21(26)24-16-5-8-18-19(13-16)31-11-10-30-18/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,26)/b20-12-.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 454.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126203539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).