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

C17H15FN4O2S2 — CID 4971615

IUPAC2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C17H15FN4O2S2/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23)
InChIKeyDLRGFUFQNGANIA-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.11
Rot. Bonds6

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

2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 4971615) has the molecular formula C17H15FN4O2S2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
PubChem CID4971615
Molecular FormulaC17H15FN4O2S2
Molecular Weight390.47 g/mol
Exact Mass390.06
IUPAC Name2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C17H15FN4O2S2/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23)
InChIKeyDLRGFUFQNGANIA-UHFFFAOYSA-N
XLogP2.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.11
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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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4892665
N-[2-(1H-imidazol-5-yl)ethyl]-2-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900744
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4870069
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4870412
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 4899700
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629090
N-[2-(dimethylamino)ethyl]-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 50739730
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 4973485
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6237280
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 4971615) is 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is O=C(CN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is DLRGFUFQNGANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S2/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23).
What are the key properties of 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 4971615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).