3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H20FNO4S — CID 22366301

IUPAC3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CN3C(=O)CSC3=O)cc2)CCc2cc(F)ccc2O1
InChIInChI=1S/C21H20FNO4S/c1-21(9-8-15-10-16(22)4-7-18(15)27-21)13-26-17-5-2-14(3-6-17)11-23-19(24)12-28-20(23)25/h2-7,10H,8-9,11-13H2,1H3
InChIKeyPIAPYKOIWANCMF-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.18
Rot. Bonds5

About 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22366301) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID22366301
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CN3C(=O)CSC3=O)cc2)CCc2cc(F)ccc2O1
InChIInChI=1S/C21H20FNO4S/c1-21(9-8-15-10-16(22)4-7-18(15)27-21)13-26-17-5-2-14(3-6-17)11-23-19(24)12-28-20(23)25/h2-7,10H,8-9,11-13H2,1H3
InChIKeyPIAPYKOIWANCMF-UHFFFAOYSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22366301) is 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC1(COc2ccc(CN3C(=O)CSC3=O)cc2)CCc2cc(F)ccc2O1.
What is the InChIKey of 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PIAPYKOIWANCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-21(9-8-15-10-16(22)4-7-18(15)27-21)13-26-17-5-2-14(3-6-17)11-23-19(24)12-28-20(23)25/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-fluoro-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22366301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).