4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C23H21N3O6S — CID 126214809

IUPAC4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C23H21N3O6S/c27-20(24-17-3-1-2-4-18(17)25-9-11-32-12-10-25)14-26-21(28)19(33-23(26)31)13-15-5-7-16(8-6-15)22(29)30/h1-8,13H,9-12,14H2,(H,24,27)(H,29,30)/b19-13-
InChIKeyCTWZPVIHHMLUPL-UYRXBGFRSA-N
MW467.50 g/mol
LogP2.90
Rot. Bonds6

About 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 126214809) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID126214809
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C23H21N3O6S/c27-20(24-17-3-1-2-4-18(17)25-9-11-32-12-10-25)14-26-21(28)19(33-23(26)31)13-15-5-7-16(8-6-15)22(29)30/h1-8,13H,9-12,14H2,(H,24,27)(H,29,30)/b19-13-
InChIKeyCTWZPVIHHMLUPL-UYRXBGFRSA-N
XLogP2.90
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
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

2-[(5E)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126210068
2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 1283148
2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126209026
N-(2-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126212987
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126211047
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 4908465
2-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 6228367
N-(2-chlorophenyl)-2-[(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226955
N-(2-morpholin-4-ylphenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222782
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126357540
4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1232215

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 126214809) is 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1N1CCOCC1.
What is the InChIKey of 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is CTWZPVIHHMLUPL-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21N3O6S/c27-20(24-17-3-1-2-4-18(17)25-9-11-32-12-10-25)14-26-21(28)19(33-23(26)31)13-15-5-7-16(8-6-15)22(29)30/h1-8,13H,9-12,14H2,(H,24,27)(H,29,30)/b19-13-.
What are the key properties of 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 467.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 126214809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).