5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one

C23H19ClF3N3O3S — CID 11352731

IUPAC5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2n[nH]c(=O)o2)c(Cl)c1
InChIInChI=1S/C23H19ClF3N3O3S/c1-2-3-4-18-19(34-21(28-18)13-5-7-14(8-6-13)23(25,26)27)12-32-15-9-10-16(17(24)11-15)20-29-30-22(31)33-20/h5-11H,2-4,12H2,1H3,(H,30,31)
InChIKeyYHTQOVCRULKXRN-UHFFFAOYSA-N
MW509.94 g/mol
LogP6.75
Rot. Bonds8

About 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 11352731) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID11352731
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2n[nH]c(=O)o2)c(Cl)c1
InChIInChI=1S/C23H19ClF3N3O3S/c1-2-3-4-18-19(34-21(28-18)13-5-7-14(8-6-13)23(25,26)27)12-32-15-9-10-16(17(24)11-15)20-29-30-22(31)33-20/h5-11H,2-4,12H2,1H3,(H,30,31)
InChIKeyYHTQOVCRULKXRN-UHFFFAOYSA-N
XLogP6.75
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one (CID 11352731) is 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2n[nH]c(=O)o2)c(Cl)c1.
What is the InChIKey of 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is YHTQOVCRULKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c1-2-3-4-18-19(34-21(28-18)13-5-7-14(8-6-13)23(25,26)27)12-32-15-9-10-16(17(24)11-15)20-29-30-22(31)33-20/h5-11H,2-4,12H2,1H3,(H,30,31).
What are the key properties of 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 509.94 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 11352731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).