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

C18H17FN4O2S2 — CID 6236853

IUPAC3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C18H17FN4O2S2/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-
InChIKeyJTPCAHYGVWLYDN-DHDCSXOGSA-N
MW404.49 g/mol
LogP2.50
Rot. Bonds7

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

3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 6236853) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID6236853
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C18H17FN4O2S2/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-
InChIKeyJTPCAHYGVWLYDN-DHDCSXOGSA-N
XLogP2.50
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 6236853) is 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is JTPCAHYGVWLYDN-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-.
What are the key properties of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 404.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 6236853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).