5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione

C17H11FN2O4S2 — CID 10644104

IUPAC5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccn2)S1
InChIInChI=1S/C17H11FN2O4S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)25-17)26(23,24)14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22)
InChIKeyIBRMEUZCEQSDDL-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.12
Rot. Bonds3

About 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione

5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione (PubChem CID 10644104) has the molecular formula C17H11FN2O4S2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione
PubChem CID10644104
Molecular FormulaC17H11FN2O4S2
Molecular Weight390.42 g/mol
Exact Mass390.01
IUPAC Name5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccn2)S1
InChIInChI=1S/C17H11FN2O4S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)25-17)26(23,24)14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22)
InChIKeyIBRMEUZCEQSDDL-UHFFFAOYSA-N
XLogP2.12
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione (CID 10644104) is 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccn2)S1.
What is the InChIKey of 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IBRMEUZCEQSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)25-17)26(23,24)14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22).
What are the key properties of 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione?
5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione has a molecular weight of 390.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfonyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10644104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).