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

C20H17F3N2O3S — CID 11316164

IUPAC2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H17F3N2O3S/c1-12-17(10-24-15-6-8-16(9-7-15)28-11-18(26)27)29-19(25-12)13-2-4-14(5-3-13)20(21,22)23/h2-9,24H,10-11H2,1H3,(H,26,27)
InChIKeyISPYKKIIADDGQB-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.21
Rot. Bonds7

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

2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid (PubChem CID 11316164) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid
PubChem CID11316164
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H17F3N2O3S/c1-12-17(10-24-15-6-8-16(9-7-15)28-11-18(26)27)29-19(25-12)13-2-4-14(5-3-13)20(21,22)23/h2-9,24H,10-11H2,1H3,(H,26,27)
InChIKeyISPYKKIIADDGQB-UHFFFAOYSA-N
XLogP5.21
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid (CID 11316164) is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid?
The InChIKey is ISPYKKIIADDGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-12-17(10-24-15-6-8-16(9-7-15)28-11-18(26)27)29-19(25-12)13-2-4-14(5-3-13)20(21,22)23/h2-9,24H,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid?
2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid has a molecular weight of 422.43 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 11316164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).