5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione

C28H25FN2O5S — CID 22459030

IUPAC5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1ccc(C2(F)SC(=O)NC2=O)cc1
InChIInChI=1S/C28H25FN2O5S/c1-2-6-18-17-19(25-22-7-3-4-8-24(22)36-31-25)9-14-23(18)35-16-5-15-34-21-12-10-20(11-13-21)28(29)26(32)30-27(33)37-28/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,30,32,33)
InChIKeyCDOAGIPVRKHOTE-UHFFFAOYSA-N
MW520.58 g/mol
LogP6.40
Rot. Bonds10

About 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione

5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione (PubChem CID 22459030) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
PubChem CID22459030
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1ccc(C2(F)SC(=O)NC2=O)cc1
InChIInChI=1S/C28H25FN2O5S/c1-2-6-18-17-19(25-22-7-3-4-8-24(22)36-31-25)9-14-23(18)35-16-5-15-34-21-12-10-20(11-13-21)28(29)26(32)30-27(33)37-28/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,30,32,33)
InChIKeyCDOAGIPVRKHOTE-UHFFFAOYSA-N
XLogP6.40
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione (CID 22459030) is 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione is CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1ccc(C2(F)SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
The InChIKey is CDOAGIPVRKHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-2-6-18-17-19(25-22-7-3-4-8-24(22)36-31-25)9-14-23(18)35-16-5-15-34-21-12-10-20(11-13-21)28(29)26(32)30-27(33)37-28/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,30,32,33).
What are the key properties of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione?
5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione has a molecular weight of 520.58 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-5-fluoro-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22459030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).