(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H13F2NO3S — CID 153382221

IUPAC(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)9-16-17(23)21(18(24)25-16)10-15(22)12-3-7-14(20)8-4-12/h1-9,15,22H,10H2/b16-9+
InChIKeyDTPYNPOFNQPGLB-CXUHLZMHSA-N
MW361.37 g/mol
LogP3.73
Rot. Bonds4

About (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 153382221) has the molecular formula C18H13F2NO3S and a molecular weight of 361.37 g/mol. Its IUPAC name is (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID153382221
Molecular FormulaC18H13F2NO3S
Molecular Weight361.37 g/mol
Exact Mass361.06
IUPAC Name(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)9-16-17(23)21(18(24)25-16)10-15(22)12-3-7-14(20)8-4-12/h1-9,15,22H,10H2/b16-9+
InChIKeyDTPYNPOFNQPGLB-CXUHLZMHSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Difluorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712238
2-(3-Fluorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712239
3-(2-Hydroxy-2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46137645
1-[1,2-Bis(4-fluorophenyl)-2-hydroxyethyl]-6-fluoropyridin-2-one
CID 67445855
(5S)-3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 118163598
(5R)-3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 122601351
5-[(4-Chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
CID 163286066
(5S)-3-[3-(3,5-difluorophenyl)prop-2-enoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 173585812
3-[3-(3,5-Difluorophenyl)prop-2-enoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 173585813
(5R)-3-[3-(3,5-difluorophenyl)prop-2-enoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 173651305
3-(2-Hydroxy-2-phenylethyl)-2-phenyl-1,3-thiazolidin-4-one
CID 6612438
(E)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylprop-2-enamide
CID 10424604

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 153382221) is (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CC(O)c1ccc(F)cc1.
What is the InChIKey of (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DTPYNPOFNQPGLB-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)9-16-17(23)21(18(24)25-16)10-15(22)12-3-7-14(20)8-4-12/h1-9,15,22H,10H2/b16-9+.
What are the key properties of (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 361.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 153382221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).