5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione

C22H22FNO4S — CID 87888469

IUPAC5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(F)(c2cccc(OCCCOc3ccccc3CC3CC3)c2)S1
InChIInChI=1S/C22H22FNO4S/c23-22(20(25)24-21(26)29-22)17-6-3-7-18(14-17)27-11-4-12-28-19-8-2-1-5-16(19)13-15-9-10-15/h1-3,5-8,14-15H,4,9-13H2,(H,24,25,26)
InChIKeyHAXMYNQJNBXJFP-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.59
Rot. Bonds9

About 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione

5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione (PubChem CID 87888469) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
PubChem CID87888469
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(F)(c2cccc(OCCCOc3ccccc3CC3CC3)c2)S1
InChIInChI=1S/C22H22FNO4S/c23-22(20(25)24-21(26)29-22)17-6-3-7-18(14-17)27-11-4-12-28-19-8-2-1-5-16(19)13-15-9-10-15/h1-3,5-8,14-15H,4,9-13H2,(H,24,25,26)
InChIKeyHAXMYNQJNBXJFP-UHFFFAOYSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione (CID 87888469) is 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(F)(c2cccc(OCCCOc3ccccc3CC3CC3)c2)S1.
What is the InChIKey of 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The InChIKey is HAXMYNQJNBXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c23-22(20(25)24-21(26)29-22)17-6-3-7-18(14-17)27-11-4-12-28-19-8-2-1-5-16(19)13-15-9-10-15/h1-3,5-8,14-15H,4,9-13H2,(H,24,25,26).
What are the key properties of 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[2-(cyclopropylmethyl)phenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87888469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).