N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H24FN3O4S — CID 126081218

IUPACN-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H24FN3O4S/c1-2-32-18-8-6-17(7-9-18)26-22(29)15-28-23(30)21(33-24(28)31)14-16-5-10-20(19(25)13-16)27-11-3-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)/b21-14-
InChIKeyNDPRVSKKSBYOGH-STZFKDTASA-N
MW469.54 g/mol
LogP4.50
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126081218) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126081218
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC NameN-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H24FN3O4S/c1-2-32-18-8-6-17(7-9-18)26-22(29)15-28-23(30)21(33-24(28)31)14-16-5-10-20(19(25)13-16)27-11-3-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)/b21-14-
InChIKeyNDPRVSKKSBYOGH-STZFKDTASA-N
XLogP4.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234762
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126105487
2-[(5E)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 18772857
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126105548
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126351636
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654409
N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4169878
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126101421

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126081218) is N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NDPRVSKKSBYOGH-STZFKDTASA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-2-32-18-8-6-17(7-9-18)26-22(29)15-28-23(30)21(33-24(28)31)14-16-5-10-20(19(25)13-16)27-11-3-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,26,29)/b21-14-.
What are the key properties of N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 469.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126081218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).