3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H15ClFNO4S — CID 4182277

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O
InChIInChI=1S/C19H15ClFNO4S/c1-2-26-16-7-11(3-6-15(16)23)8-17-18(24)22(19(25)27-17)10-12-4-5-13(21)9-14(12)20/h3-9,23H,2,10H2,1H3
InChIKeySUAPRTIICPPQPX-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.82
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4182277) has the molecular formula C19H15ClFNO4S and a molecular weight of 407.85 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4182277
Molecular FormulaC19H15ClFNO4S
Molecular Weight407.85 g/mol
Exact Mass407.04
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O
InChIInChI=1S/C19H15ClFNO4S/c1-2-26-16-7-11(3-6-15(16)23)8-17-18(24)22(19(25)27-17)10-12-4-5-13(21)9-14(12)20/h3-9,23H,2,10H2,1H3
InChIKeySUAPRTIICPPQPX-UHFFFAOYSA-N
XLogP4.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773242
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3579953
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667568
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6017837
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546401
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287085
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667570
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664609
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664729
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663933

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4182277) is 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1O.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SUAPRTIICPPQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4S/c1-2-26-16-7-11(3-6-15(16)23)8-17-18(24)22(19(25)27-17)10-12-4-5-13(21)9-14(12)20/h3-9,23H,2,10H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.85 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4182277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).