N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide

C22H16FN5O5S — CID 26895260

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16FN5O5S/c23-16-4-1-14(2-5-16)11-19-21(30)27(22(31)34-19)10-8-25-20(29)15-3-6-17(18(12-15)28(32)33)26-9-7-24-13-26/h1-7,9,11-13H,8,10H2,(H,25,29)/b19-11-
InChIKeySXFIZOZQIXHAKK-ODLFYWEKSA-N
MW481.47 g/mol
LogP3.39
Rot. Bonds7

About N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 26895260) has the molecular formula C22H16FN5O5S and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID26895260
Molecular FormulaC22H16FN5O5S
Molecular Weight481.47 g/mol
Exact Mass481.09
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16FN5O5S/c23-16-4-1-14(2-5-16)11-19-21(30)27(22(31)34-19)10-8-25-20(29)15-3-6-17(18(12-15)28(32)33)26-9-7-24-13-26/h1-7,9,11-13H,8,10H2,(H,25,29)/b19-11-
InChIKeySXFIZOZQIXHAKK-ODLFYWEKSA-N
XLogP3.39
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide
CID 27614804
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 4812379
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 26186662
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
(E)-N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457494
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55765112
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide
CID 16609402

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 26895260) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is SXFIZOZQIXHAKK-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H16FN5O5S/c23-16-4-1-14(2-5-16)11-19-21(30)27(22(31)34-19)10-8-25-20(29)15-3-6-17(18(12-15)28(32)33)26-9-7-24-13-26/h1-7,9,11-13H,8,10H2,(H,25,29)/b19-11-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 481.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 26895260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).