2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

C19H23FN3O3S2+ — CID 5053993

IUPAC2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C19H22FN3O3S2/c20-15-5-2-1-4-14(15)12-16-18(25)23(19(27)28-16)13-17(24)21-6-3-7-22-8-10-26-11-9-22/h1-2,4-5,12H,3,6-11,13H2,(H,21,24)/p+1
InChIKeyVUBGMKDRTXTIMJ-UHFFFAOYSA-O
MW424.54 g/mol
LogP0.45
Rot. Bonds7

About 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (PubChem CID 5053993) has the molecular formula C19H23FN3O3S2+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
PubChem CID5053993
Molecular FormulaC19H23FN3O3S2+
Molecular Weight424.54 g/mol
Exact Mass424.12
IUPAC Name2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C19H22FN3O3S2/c20-15-5-2-1-4-14(15)12-16-18(25)23(19(27)28-16)13-17(24)21-6-3-7-22-8-10-26-11-9-22/h1-2,4-5,12H,3,6-11,13H2,(H,21,24)/p+1
InChIKeyVUBGMKDRTXTIMJ-UHFFFAOYSA-O
XLogP0.45
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16629136
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
4-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1364276
N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907
(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2039126
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2047385
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 27425756
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The IUPAC name of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (CID 5053993) is 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is O=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The InChIKey is VUBGMKDRTXTIMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O3S2/c20-15-5-2-1-4-14(15)12-16-18(25)23(19(27)28-16)13-17(24)21-6-3-7-22-8-10-26-11-9-22/h1-2,4-5,12H,3,6-11,13H2,(H,21,24)/p+1.
What are the key properties of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide has a molecular weight of 424.54 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is sourced from PubChem (CID 5053993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).