3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol

C14H16FNO3S — CID 79589494

IUPAC3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1CN(Cc2cc(C#CCO)ccc2F)S(=O)(=O)C1
InChIInChI=1S/C14H16FNO3S/c1-11-8-16(20(18,19)10-11)9-13-7-12(3-2-6-17)4-5-14(13)15/h4-5,7,11,17H,6,8-10H2,1H3
InChIKeyDOCPXDHVEVNHDL-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.95
Rot. Bonds2

About 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol

3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79589494) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID79589494
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1CN(Cc2cc(C#CCO)ccc2F)S(=O)(=O)C1
InChIInChI=1S/C14H16FNO3S/c1-11-8-16(20(18,19)10-11)9-13-7-12(3-2-6-17)4-5-14(13)15/h4-5,7,11,17H,6,8-10H2,1H3
InChIKeyDOCPXDHVEVNHDL-UHFFFAOYSA-N
XLogP0.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 79556364
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 79556366
1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512526
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
3-[3-fluoro-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 102789146
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol (CID 79589494) is 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol is CC1CN(Cc2cc(C#CCO)ccc2F)S(=O)(=O)C1.
What is the InChIKey of 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is DOCPXDHVEVNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-11-8-16(20(18,19)10-11)9-13-7-12(3-2-6-17)4-5-14(13)15/h4-5,7,11,17H,6,8-10H2,1H3.
What are the key properties of 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 297.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79589494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).