2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C22H21N3O6S — CID 1282747

IUPAC2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N3O6S/c26-17-6-1-14(11-18(17)27)12-19-21(29)25(22(30)32-19)13-20(28)23-15-2-4-16(5-3-15)24-7-9-31-10-8-24/h1-6,11-12,26-27H,7-10,13H2,(H,23,28)
InChIKeyHLMUAIBQVBXKOE-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.61
Rot. Bonds5

About 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 1282747) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID1282747
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N3O6S/c26-17-6-1-14(11-18(17)27)12-19-21(29)25(22(30)32-19)13-20(28)23-15-2-4-16(5-3-15)24-7-9-31-10-8-24/h1-6,11-12,26-27H,7-10,13H2,(H,23,28)
InChIKeyHLMUAIBQVBXKOE-UHFFFAOYSA-N
XLogP2.61
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126168728
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)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 38405734
2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126275980
2-[(5Z)-5-[[4-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126361516
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126148288
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126152078
N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126153705
2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126148219
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126149271
[2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126153557
4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126275837

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 1282747) is 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is HLMUAIBQVBXKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-17-6-1-14(11-18(17)27)12-19-21(29)25(22(30)32-19)13-20(28)23-15-2-4-16(5-3-15)24-7-9-31-10-8-24/h1-6,11-12,26-27H,7-10,13H2,(H,23,28).
What are the key properties of 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1282747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).