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

C13H8FNO2S — CID 1326915

IUPAC5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H8FNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h1,3-6,8H,7H2
InChIKeyPKOHWEJOOHOMHR-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.50
Rot. Bonds2

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

5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1326915) has the molecular formula C13H8FNO2S and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1326915
Molecular FormulaC13H8FNO2S
Molecular Weight261.28 g/mol
Exact Mass261.03
IUPAC Name5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H8FNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h1,3-6,8H,7H2
InChIKeyPKOHWEJOOHOMHR-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208945
5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2915659
(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6520419
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208927
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 1209849
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2285231
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051842
(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2277127
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2289286
5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2928303

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1326915) is 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is PKOHWEJOOHOMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h1,3-6,8H,7H2.
What are the key properties of 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 261.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1326915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).