7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C28H16F4N2S3 — CID 70882326

IUPAC7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESFCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C28H16F4N2S3/c29-15-16-1-3-17(4-2-16)22-11-13-24(35-22)20-9-10-21(27-26(20)33-37-34-27)25-14-12-23(36-25)18-5-7-19(8-6-18)28(30,31)32/h1-14H,15H2
InChIKeyAGUHJHUAVJGBBS-UHFFFAOYSA-N
MW552.64 g/mol
LogP9.97
Rot. Bonds5

About 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 70882326) has the molecular formula C28H16F4N2S3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID70882326
Molecular FormulaC28H16F4N2S3
Molecular Weight552.64 g/mol
Exact Mass552.04
IUPAC Name7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESFCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C28H16F4N2S3/c29-15-16-1-3-17(4-2-16)22-11-13-24(35-22)20-9-10-21(27-26(20)33-37-34-27)25-14-12-23(36-25)18-5-7-19(8-6-18)28(30,31)32/h1-14H,15H2
InChIKeyAGUHJHUAVJGBBS-UHFFFAOYSA-N
XLogP9.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 70882326) is 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is FCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is AGUHJHUAVJGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F4N2S3/c29-15-16-1-3-17(4-2-16)22-11-13-24(35-22)20-9-10-21(27-26(20)33-37-34-27)25-14-12-23(36-25)18-5-7-19(8-6-18)28(30,31)32/h1-14H,15H2.
What are the key properties of 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 552.64 g/mol, XLogP of 9.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 70882326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).