(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H17FN2O5S2 — CID 2309596

IUPAC(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(O)c(NCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C19H17FN2O5S2/c1-2-29(26,27)14-7-8-16(23)15(10-14)21-11-22-18(24)17(28-19(22)25)9-12-3-5-13(20)6-4-12/h3-10,21,23H,2,11H2,1H3/b17-9-
InChIKeyJDSLVWKSJOOSST-MFOYZWKCSA-N
MW436.49 g/mol
LogP3.43
Rot. Bonds6

About (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2309596) has the molecular formula C19H17FN2O5S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2309596
Molecular FormulaC19H17FN2O5S2
Molecular Weight436.49 g/mol
Exact Mass436.06
IUPAC Name(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(O)c(NCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C19H17FN2O5S2/c1-2-29(26,27)14-7-8-16(23)15(10-14)21-11-22-18(24)17(28-19(22)25)9-12-3-5-13(20)6-4-12/h3-10,21,23H,2,11H2,1H3/b17-9-
InChIKeyJDSLVWKSJOOSST-MFOYZWKCSA-N
XLogP3.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2309596) is (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCS(=O)(=O)c1ccc(O)c(NCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JDSLVWKSJOOSST-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H17FN2O5S2/c1-2-29(26,27)14-7-8-16(23)15(10-14)21-11-22-18(24)17(28-19(22)25)9-12-3-5-13(20)6-4-12/h3-10,21,23H,2,11H2,1H3/b17-9-.
What are the key properties of (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(5-ethylsulfonyl-2-hydroxyanilino)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2309596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).