6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile

C26H16F6N4OS — CID 44524666

IUPAC6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OCCN(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C26H16F6N4OS/c27-25(28,29)20-4-2-1-3-17(20)15-36(18-6-5-16(13-33)21(11-18)26(30,31)32)9-10-37-19-7-8-22-23(12-19)38-24(14-34)35-22/h1-8,11-12H,9-10,15H2
InChIKeyJXTYOSKUQZIVMM-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.16
Rot. Bonds7

About 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile

6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile (PubChem CID 44524666) has the molecular formula C26H16F6N4OS and a molecular weight of 546.50 g/mol. Its IUPAC name is 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile
PubChem CID44524666
Molecular FormulaC26H16F6N4OS
Molecular Weight546.50 g/mol
Exact Mass546.09
IUPAC Name6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OCCN(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C26H16F6N4OS/c27-25(28,29)20-4-2-1-3-17(20)15-36(18-6-5-16(13-33)21(11-18)26(30,31)32)9-10-37-19-7-8-22-23(12-19)38-24(14-34)35-22/h1-8,11-12H,9-10,15H2
InChIKeyJXTYOSKUQZIVMM-UHFFFAOYSA-N
XLogP7.16
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile (CID 44524666) is 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(OCCN(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2s1.
What is the InChIKey of 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is JXTYOSKUQZIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N4OS/c27-25(28,29)20-4-2-1-3-17(20)15-36(18-6-5-16(13-33)21(11-18)26(30,31)32)9-10-37-19-7-8-22-23(12-19)38-24(14-34)35-22/h1-8,11-12H,9-10,15H2.
What are the key properties of 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile?
6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 546.50 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 44524666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).