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

C23H22N2O6S — CID 126174940

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-3-10-29-17-7-4-15(5-8-17)11-20-22(27)25(23(28)32-20)13-21(26)24-16-6-9-18-19(12-16)31-14-30-18/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,24,26)/b20-11-
InChIKeyNXMIXCGOUXNOHX-JAIQZWGSSA-N
MW454.50 g/mol
LogP4.27
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126174940) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126174940
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-3-10-29-17-7-4-15(5-8-17)11-20-22(27)25(23(28)32-20)13-21(26)24-16-6-9-18-19(12-16)31-14-30-18/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,24,26)/b20-11-
InChIKeyNXMIXCGOUXNOHX-JAIQZWGSSA-N
XLogP4.27
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2,4-dioxo-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126163618
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
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-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156654
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-(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-(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-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126177166
2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126181010
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-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3908393
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126174940) is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NXMIXCGOUXNOHX-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-3-10-29-17-7-4-15(5-8-17)11-20-22(27)25(23(28)32-20)13-21(26)24-16-6-9-18-19(12-16)31-14-30-18/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,24,26)/b20-11-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 454.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126174940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).