2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole

C15H8F3NS3 — CID 15535105

IUPAC2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole
SMILESCc1cc2sc(-c3nc4ccccc4s3)c(C(F)(F)F)c2s1
InChIInChI=1S/C15H8F3NS3/c1-7-6-10-12(20-7)11(15(16,17)18)13(21-10)14-19-8-4-2-3-5-9(8)22-14/h2-6H,1H3
InChIKeyGRLFPDGJTITAJJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP6.57
Rot. Bonds1

About 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole

2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole (PubChem CID 15535105) has the molecular formula C15H8F3NS3 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole
PubChem CID15535105
Molecular FormulaC15H8F3NS3
Molecular Weight355.43 g/mol
Exact Mass354.98
IUPAC Name2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole
SMILESCc1cc2sc(-c3nc4ccccc4s3)c(C(F)(F)F)c2s1
InChIInChI=1S/C15H8F3NS3/c1-7-6-10-12(20-7)11(15(16,17)18)13(21-10)14-19-8-4-2-3-5-9(8)22-14/h2-6H,1H3
InChIKeyGRLFPDGJTITAJJ-UHFFFAOYSA-N
XLogP6.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole (CID 15535105) is 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole is Cc1cc2sc(-c3nc4ccccc4s3)c(C(F)(F)F)c2s1.
What is the InChIKey of 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole?
The InChIKey is GRLFPDGJTITAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NS3/c1-7-6-10-12(20-7)11(15(16,17)18)13(21-10)14-19-8-4-2-3-5-9(8)22-14/h2-6H,1H3.
What are the key properties of 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole?
2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole has a molecular weight of 355.43 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(trifluoromethyl)thieno[3,2-b]thiophen-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 15535105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).