2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid

C23H22F3NO5S — CID 16734234

IUPAC2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCCc2nc(-c3ccc(OC(F)(F)F)cc3)cs2)ccc1OCC(=O)O
InChIInChI=1S/C23H22F3NO5S/c1-15-12-18(9-10-20(15)31-13-22(28)29)30-11-3-2-4-21-27-19(14-33-21)16-5-7-17(8-6-16)32-23(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29)
InChIKeyKWVINRGYLWCCPW-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.88
Rot. Bonds11

About 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid

2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid (PubChem CID 16734234) has the molecular formula C23H22F3NO5S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
PubChem CID16734234
Molecular FormulaC23H22F3NO5S
Molecular Weight481.49 g/mol
Exact Mass481.12
IUPAC Name2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCCc2nc(-c3ccc(OC(F)(F)F)cc3)cs2)ccc1OCC(=O)O
InChIInChI=1S/C23H22F3NO5S/c1-15-12-18(9-10-20(15)31-13-22(28)29)30-11-3-2-4-21-27-19(14-33-21)16-5-7-17(8-6-16)32-23(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29)
InChIKeyKWVINRGYLWCCPW-UHFFFAOYSA-N
XLogP5.88
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid (CID 16734234) is 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid is Cc1cc(OCCCCc2nc(-c3ccc(OC(F)(F)F)cc3)cs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid?
The InChIKey is KWVINRGYLWCCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5S/c1-15-12-18(9-10-20(15)31-13-22(28)29)30-11-3-2-4-21-27-19(14-33-21)16-5-7-17(8-6-16)32-23(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid?
2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid has a molecular weight of 481.49 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid is sourced from PubChem (CID 16734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).