4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole

C24H15F3N2OS2 — CID 2742363

IUPAC4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
SMILESCc1c(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)sc2ccccc12
InChIInChI=1S/C24H15F3N2OS2/c1-14-18-4-2-3-5-20(18)32-22(14)19-13-31-23(29-19)15-6-9-17(10-7-15)30-21-11-8-16(12-28-21)24(25,26)27/h2-13H,1H3
InChIKeyUWXFDWWWDWKONJ-UHFFFAOYSA-N
MW468.53 g/mol
LogP8.21
Rot. Bonds4

About 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole

4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole (PubChem CID 2742363) has the molecular formula C24H15F3N2OS2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
PubChem CID2742363
Molecular FormulaC24H15F3N2OS2
Molecular Weight468.53 g/mol
Exact Mass468.06
IUPAC Name4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
SMILESCc1c(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)sc2ccccc12
InChIInChI=1S/C24H15F3N2OS2/c1-14-18-4-2-3-5-20(18)32-22(14)19-13-31-23(29-19)15-6-9-17(10-7-15)30-21-11-8-16(12-28-21)24(25,26)27/h2-13H,1H3
InChIKeyUWXFDWWWDWKONJ-UHFFFAOYSA-N
XLogP8.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The IUPAC name of 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole (CID 2742363) is 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The canonical SMILES for 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole is Cc1c(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)sc2ccccc12.
What is the InChIKey of 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The InChIKey is UWXFDWWWDWKONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2OS2/c1-14-18-4-2-3-5-20(18)32-22(14)19-13-31-23(29-19)15-6-9-17(10-7-15)30-21-11-8-16(12-28-21)24(25,26)27/h2-13H,1H3.
What are the key properties of 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole has a molecular weight of 468.53 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-benzothiophen-2-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole is sourced from PubChem (CID 2742363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).