2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide

C21H19FN2O4S2 — CID 4895143

IUPAC2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
SMILESCN(CC(O)c1ccc(O)cc1)C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C21H19FN2O4S2/c1-23(11-17(26)14-4-8-16(25)9-5-14)19(27)12-24-20(28)18(30-21(24)29)10-13-2-6-15(22)7-3-13/h2-10,17,25-26H,11-12H2,1H3
InChIKeyFUZLILDXGPHNKW-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.92
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide

2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide (PubChem CID 4895143) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
PubChem CID4895143
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Name2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
SMILESCN(CC(O)c1ccc(O)cc1)C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C21H19FN2O4S2/c1-23(11-17(26)14-4-8-16(25)9-5-14)19(27)12-24-20(28)18(30-21(24)29)10-13-2-6-15(22)7-3-13/h2-10,17,25-26H,11-12H2,1H3
InChIKeyFUZLILDXGPHNKW-UHFFFAOYSA-N
XLogP2.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
CID 56725025
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide
CID 35583674
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 4899700
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098
ethyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 25475249
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4895072
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 6389596
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6375692
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide (CID 4895143) is 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide is CN(CC(O)c1ccc(O)cc1)C(=O)CN1C(=O)C(=Cc2ccc(F)cc2)SC1=S.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is FUZLILDXGPHNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-23(11-17(26)14-4-8-16(25)9-5-14)19(27)12-24-20(28)18(30-21(24)29)10-13-2-6-15(22)7-3-13/h2-10,17,25-26H,11-12H2,1H3.
What are the key properties of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 446.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 4895143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).