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

C18H13ClFNO3S — CID 163286066

IUPAC5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO3S/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
InChIKeyAOAJEJXWKGERCQ-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.25
Rot. Bonds4

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

5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 163286066) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
PubChem CID163286066
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO3S/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
InChIKeyAOAJEJXWKGERCQ-UHFFFAOYSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.25
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

(2Z)-2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 6223759
1-[(4-Chlorophenyl)methyl]-5-[(4-fluorophenyl)-hydroxymethyl]pyridin-2-one
CID 69441957
(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 153382221
2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]acetamide
CID 55652814
2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]acetamide
CID 56139377
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(thian-4-ylidene)acetamide
CID 109957240
2-(2-Chlorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712236
(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 142772756
(2E)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543301
(2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543304
(2E)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543306
(2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543308

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione (CID 163286066) is 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)c1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AOAJEJXWKGERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/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.
What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione?
5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.82 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163286066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).