(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione

C18H14ClNO3S — CID 142772756

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CC(O)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10,15,21H,11H2/b16-10+
InChIKeyBESNPAIHNFLQQU-MHWRWJLKSA-N
MW359.83 g/mol
LogP4.11
Rot. Bonds4

About (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 142772756) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID142772756
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CC(O)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10,15,21H,11H2/b16-10+
InChIKeyBESNPAIHNFLQQU-MHWRWJLKSA-N
XLogP4.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.11
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

3-(4-Chlorobenzyl)-5-(2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1231313
(2Z)-2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 6223759
(5E)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 153382221
5-[(4-Chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
CID 163286066
2-(2-Chlorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712236
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1231312
(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
3-[(4-Chlorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902212
2-[3-[2-(4-Chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 4876272

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 142772756) is (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CC(O)c1ccccc1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BESNPAIHNFLQQU-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10,15,21H,11H2/b16-10+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 359.83 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142772756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).