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

C24H23N3O6S — CID 126207120

IUPACN-(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
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O6S/c28-22(25-17-3-6-19-20(14-17)33-12-11-32-19)15-27-23(29)21(34-24(27)30)13-16-1-4-18(5-2-16)26-7-9-31-10-8-26/h1-6,13-14H,7-12,15H2,(H,25,28)/b21-13+
InChIKeyTUILTMFHRAPCBU-FYJGNVAPSA-N
MW481.53 g/mol
LogP2.97
Rot. Bonds5

About 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

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 (PubChem CID 126207120) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID126207120
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-(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
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O6S/c28-22(25-17-3-6-19-20(14-17)33-12-11-32-19)15-27-23(29)21(34-24(27)30)13-16-1-4-18(5-2-16)26-7-9-31-10-8-26/h1-6,13-14H,7-12,15H2,(H,25,28)/b21-13+
InChIKeyTUILTMFHRAPCBU-FYJGNVAPSA-N
XLogP2.97
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126168728
2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 1282747
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-[(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-(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-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126199715
2-[(5Z)-5-[[4-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126361516
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-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156654
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is TUILTMFHRAPCBU-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H23N3O6S/c28-22(25-17-3-6-19-20(14-17)33-12-11-32-19)15-27-23(29)21(34-24(27)30)13-16-1-4-18(5-2-16)26-7-9-31-10-8-26/h1-6,13-14H,7-12,15H2,(H,25,28)/b21-13+.
What are the key properties of 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?
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 has a molecular weight of 481.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126207120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).