2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole

C63H54BrF4N5S4 — CID 160868539

IUPAC2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole
SMILESCc1ccc(C)c2sc(-c3ccc(Br)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N(C)C)cc3)nc12
InChIInChI=1S/C17H18N2S.C16H12F3NS.C15H12BrNS.C15H12FNS/c1-11-5-6-12(2)16-15(11)18-17(20-16)13-7-9-14(10-8-13)19(3)4;1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19;2*1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11/h5-10H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3
InChIKeySLLLGPJXVBINLG-UHFFFAOYSA-N
MW1165.32 g/mol
LogP20.31
Rot. Bonds5

About 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole

2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole (PubChem CID 160868539) has the molecular formula C63H54BrF4N5S4 and a molecular weight of 1165.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole
PubChem CID160868539
Molecular FormulaC63H54BrF4N5S4
Molecular Weight1165.32 g/mol
Exact Mass1163.24
IUPAC Name2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole
SMILESCc1ccc(C)c2sc(-c3ccc(Br)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N(C)C)cc3)nc12
InChIInChI=1S/C17H18N2S.C16H12F3NS.C15H12BrNS.C15H12FNS/c1-11-5-6-12(2)16-15(11)18-17(20-16)13-7-9-14(10-8-13)19(3)4;1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19;2*1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11/h5-10H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3
InChIKeySLLLGPJXVBINLG-UHFFFAOYSA-N
XLogP20.31
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.32
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;N,N-dimethylmethanamine;bis(4,7-dimethyl-2-pyridin-4-yl-1,3-benzothiazole);4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;ethane;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole
CID 158625817
2,4,7-Tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole
CID 121425832
2,4,7-Tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole
CID 121425833
2-(4-Bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole
CID 158344904

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole (CID 160868539) is 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole is Cc1ccc(C)c2sc(-c3ccc(Br)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(F)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N(C)C)cc3)nc12.
What is the InChIKey of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole?
The InChIKey is SLLLGPJXVBINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S.C16H12F3NS.C15H12BrNS.C15H12FNS/c1-11-5-6-12(2)16-15(11)18-17(20-16)13-7-9-14(10-8-13)19(3)4;1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19;2*1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11/h5-10H,1-4H3;3-8H,1-2H3;2*3-8H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole?
2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 1165.32 g/mol, XLogP of 20.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-dimethylaniline;4,7-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-fluorophenyl)-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 160868539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).