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

C21H18F3NO3SSe — CID 11620299

IUPAC2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeySGRNBEGQBHHKMY-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.44
Rot. Bonds7

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

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid (PubChem CID 11620299) has the molecular formula C21H18F3NO3SSe and a molecular weight of 500.40 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid
PubChem CID11620299
Molecular FormulaC21H18F3NO3SSe
Molecular Weight500.40 g/mol
Exact Mass501.01
IUPAC Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeySGRNBEGQBHHKMY-UHFFFAOYSA-N
XLogP4.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid (CID 11620299) is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid is Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid?
The InChIKey is SGRNBEGQBHHKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid has a molecular weight of 500.40 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylselanyl]phenoxy]acetic acid is sourced from PubChem (CID 11620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).