N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H15FN4O5S — CID 3704742

IUPACN-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C22H15FN4O5S/c23-17-5-1-2-6-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-16-4-3-11-25(16)14-7-9-15(10-8-14)27(31)32/h1-12H,13H2,(H,24,28)
InChIKeyGRSYMUMCFHYGKC-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.20
Rot. Bonds6

About N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3704742) has the molecular formula C22H15FN4O5S and a molecular weight of 466.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID3704742
Molecular FormulaC22H15FN4O5S
Molecular Weight466.45 g/mol
Exact Mass466.07
IUPAC NameN-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F
InChIInChI=1S/C22H15FN4O5S/c23-17-5-1-2-6-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-16-4-3-11-25(16)14-7-9-15(10-8-14)27(31)32/h1-12H,13H2,(H,24,28)
InChIKeyGRSYMUMCFHYGKC-UHFFFAOYSA-N
XLogP4.20
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237774
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249396
2-[(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126020889
N-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376
N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180495
2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2171142
2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126024367
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 5455746
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 3704742) is N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)SC(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is GRSYMUMCFHYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O5S/c23-17-5-1-2-6-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-16-4-3-11-25(16)14-7-9-15(10-8-14)27(31)32/h1-12H,13H2,(H,24,28).
What are the key properties of N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 466.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3704742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).