4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C22H19F3N2OS — CID 23614495

IUPAC4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2c(C)c[nH]c2c1
InChIInChI=1S/C22H19F3N2OS/c1-13-12-26-19-11-17(7-8-18(13)19)28-10-9-20-14(2)27-21(29-20)15-3-5-16(6-4-15)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyRWGIQSHPMLKMAA-UHFFFAOYSA-N
MW416.47 g/mol
LogP6.55
Rot. Bonds5

About 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 23614495) has the molecular formula C22H19F3N2OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID23614495
Molecular FormulaC22H19F3N2OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2c(C)c[nH]c2c1
InChIInChI=1S/C22H19F3N2OS/c1-13-12-26-19-11-17(7-8-18(13)19)28-10-9-20-14(2)27-21(29-20)15-3-5-16(6-4-15)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyRWGIQSHPMLKMAA-UHFFFAOYSA-N
XLogP6.55
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 23614495) is 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2c(C)c[nH]c2c1.
What is the InChIKey of 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is RWGIQSHPMLKMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2OS/c1-13-12-26-19-11-17(7-8-18(13)19)28-10-9-20-14(2)27-21(29-20)15-3-5-16(6-4-15)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3.
What are the key properties of 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 416.47 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[(3-methyl-1H-indol-6-yl)oxy]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 23614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).