N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H22FN3O4S — CID 126239446

IUPACN-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c2C)c1
InChIInChI=1S/C25H22FN3O4S/c1-15-10-17(16(2)29(15)20-8-5-9-21(13-20)33-3)11-22-24(31)28(25(32)34-22)14-23(30)27-19-7-4-6-18(26)12-19/h4-13H,14H2,1-3H3,(H,27,30)/b22-11-
InChIKeyUKHIOJBLXHNGTA-JJFYIABZSA-N
MW479.53 g/mol
LogP4.92
Rot. Bonds6

About N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126239446) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126239446
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c2C)c1
InChIInChI=1S/C25H22FN3O4S/c1-15-10-17(16(2)29(15)20-8-5-9-21(13-20)33-3)11-22-24(31)28(25(32)34-22)14-23(30)27-19-7-4-6-18(26)12-19/h4-13H,14H2,1-3H3,(H,27,30)/b22-11-
InChIKeyUKHIOJBLXHNGTA-JJFYIABZSA-N
XLogP4.92
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226905
2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126256723
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221384
2-[(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126248596
2-[(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126246426
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226218
2-[(5E)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126227816
2-[(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126251235
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126214405
2-[(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126254375
2-[(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126235245

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126239446) is N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c2C)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is UKHIOJBLXHNGTA-JJFYIABZSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-15-10-17(16(2)29(15)20-8-5-9-21(13-20)33-3)11-22-24(31)28(25(32)34-22)14-23(30)27-19-7-4-6-18(26)12-19/h4-13H,14H2,1-3H3,(H,27,30)/b22-11-.
What are the key properties of N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 479.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).