N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine

C28H21F3N2S — CID 175425304

IUPACN-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine
SMILESFC(F)(F)c1ccc(Cc2nc3ccc(NC(c4ccccc4)c4ccccc4)cc3s2)cc1
InChIInChI=1S/C28H21F3N2S/c29-28(30,31)22-13-11-19(12-14-22)17-26-33-24-16-15-23(18-25(24)34-26)32-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,18,27,32H,17H2
InChIKeyKKLIPKYCZDSYJZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP8.11
Rot. Bonds6

About N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine

N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine (PubChem CID 175425304) has the molecular formula C28H21F3N2S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine
PubChem CID175425304
Molecular FormulaC28H21F3N2S
Molecular Weight474.55 g/mol
Exact Mass474.14
IUPAC NameN-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine
SMILESFC(F)(F)c1ccc(Cc2nc3ccc(NC(c4ccccc4)c4ccccc4)cc3s2)cc1
InChIInChI=1S/C28H21F3N2S/c29-28(30,31)22-13-11-19(12-14-22)17-26-33-24-16-15-23(18-25(24)34-26)32-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,18,27,32H,17H2
InChIKeyKKLIPKYCZDSYJZ-UHFFFAOYSA-N
XLogP8.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
CID 68767339
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
CID 60835722
3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 154466638
N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 150624367
N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 82549328
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine (CID 175425304) is N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine is FC(F)(F)c1ccc(Cc2nc3ccc(NC(c4ccccc4)c4ccccc4)cc3s2)cc1.
What is the InChIKey of N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine?
The InChIKey is KKLIPKYCZDSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2S/c29-28(30,31)22-13-11-19(12-14-22)17-26-33-24-16-15-23(18-25(24)34-26)32-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,18,27,32H,17H2.
What are the key properties of N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine?
N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine has a molecular weight of 474.55 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 175425304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).