2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

C19H14F3NO5S — CID 11992263

IUPAC2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)13-7-11(8-15-17(26)23-18(27)29-15)3-6-14(13)28-12-4-1-10(2-5-12)9-16(24)25/h1-7,15H,8-9H2,(H,24,25)(H,23,26,27)
InChIKeyBHGTZFWDUYZUMX-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 11992263) has the molecular formula C19H14F3NO5S and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID11992263
Molecular FormulaC19H14F3NO5S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)13-7-11(8-15-17(26)23-18(27)29-15)3-6-14(13)28-12-4-1-10(2-5-12)9-16(24)25/h1-7,15H,8-9H2,(H,24,25)(H,23,26,27)
InChIKeyBHGTZFWDUYZUMX-UHFFFAOYSA-N
XLogP4.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 11992263) is 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is BHGTZFWDUYZUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S/c20-19(21,22)13-7-11(8-15-17(26)23-18(27)29-15)3-6-14(13)28-12-4-1-10(2-5-12)9-16(24)25/h1-7,15H,8-9H2,(H,24,25)(H,23,26,27).
What are the key properties of 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 425.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 11992263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).