4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C22H21ClF3NO3S — CID 58939116

IUPAC4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(COO)c(Cl)c1
InChIInChI=1S/C22H21ClF3NO3S/c1-2-3-4-19-20(13-29-17-10-7-15(12-30-28)18(23)11-17)31-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3
InChIKeyQTPMROVXVPUVOS-UHFFFAOYSA-N
MW471.93 g/mol
LogP7.39
Rot. Bonds9

About 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 58939116) has the molecular formula C22H21ClF3NO3S and a molecular weight of 471.93 g/mol. Its IUPAC name is 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID58939116
Molecular FormulaC22H21ClF3NO3S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC Name4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(COO)c(Cl)c1
InChIInChI=1S/C22H21ClF3NO3S/c1-2-3-4-19-20(13-29-17-10-7-15(12-30-28)18(23)11-17)31-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3
InChIKeyQTPMROVXVPUVOS-UHFFFAOYSA-N
XLogP7.39
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 58939116) is 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(COO)c(Cl)c1.
What is the InChIKey of 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is QTPMROVXVPUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO3S/c1-2-3-4-19-20(13-29-17-10-7-15(12-30-28)18(23)11-17)31-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3.
What are the key properties of 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 471.93 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 58939116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).