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

C17H11ClN2O2S2 — CID 10595606

IUPAC5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1
InChIInChI=1S/C17H11ClN2O2S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)24-17)23-14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22)
InChIKeyXFPZFILCXZOTJA-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.95
Rot. Bonds3

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

5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione (PubChem CID 10595606) has the molecular formula C17H11ClN2O2S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione
PubChem CID10595606
Molecular FormulaC17H11ClN2O2S2
Molecular Weight374.87 g/mol
Exact Mass374.00
IUPAC Name5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1
InChIInChI=1S/C17H11ClN2O2S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)24-17)23-14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22)
InChIKeyXFPZFILCXZOTJA-UHFFFAOYSA-N
XLogP3.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione (CID 10595606) is 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1.
What is the InChIKey of 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione?
The InChIKey is XFPZFILCXZOTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S2/c18-13-8-6-12(7-9-13)4-3-10-17(15(21)20-16(22)24-17)23-14-5-1-2-11-19-14/h1-2,5-9,11H,10H2,(H,20,21,22).
What are the key properties of 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione?
5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione has a molecular weight of 374.87 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-2-ylsulfanyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10595606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).