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

C18H17FN4O3S — CID 6226756

IUPAC3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C18H17FN4O3S/c19-14-4-2-1-3-12(14)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-13-10-20-11-22-13/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-
InChIKeyJAMUEDVOSBTCJR-DHDCSXOGSA-N
MW388.42 g/mol
LogP2.33
Rot. Bonds7

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

3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 6226756) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID6226756
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C18H17FN4O3S/c19-14-4-2-1-3-12(14)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-13-10-20-11-22-13/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-
InChIKeyJAMUEDVOSBTCJR-DHDCSXOGSA-N
XLogP2.33
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 6226756) is 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(CCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is JAMUEDVOSBTCJR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-14-4-2-1-3-12(14)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-13-10-20-11-22-13/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-.
What are the key properties of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 388.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 6226756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).