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

C81H81F4N9S5 — CID 158625817

IUPAC4-(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
SMILESCC.CN(C)C.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.Cc1ccc(C)c2sc(-c3ccncc3)nc12.Cc1ccc(C)c2sc(-c3ccncc3)nc12
InChIInChI=1S/C17H18N2S.C16H12F3NS.C15H12FNS.2C14H12N2S.C3H9N.C2H6/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;1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11;2*1-9-3-4-10(2)13-12(9)16-14(17-13)11-5-7-15-8-6-11;1-4(2)3;1-2/h5-10H,1-4H3;3-8H,1-2H3;3-8H,1-2H3;2*3-8H,1-2H3;1-3H3;1-2H3
InChIKeyHYOSJDMBEMJKOE-UHFFFAOYSA-N
MW1416.93 g/mol
LogP24.12
Rot. Bonds6

About 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

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 (PubChem CID 158625817) has the molecular formula C81H81F4N9S5 and a molecular weight of 1416.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158625817
Molecular FormulaC81H81F4N9S5
Molecular Weight1416.93 g/mol
Exact Mass1415.52
IUPAC Name4-(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
SMILESCC.CN(C)C.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.Cc1ccc(C)c2sc(-c3ccncc3)nc12.Cc1ccc(C)c2sc(-c3ccncc3)nc12
InChIInChI=1S/C17H18N2S.C16H12F3NS.C15H12FNS.2C14H12N2S.C3H9N.C2H6/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;1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11;2*1-9-3-4-10(2)13-12(9)16-14(17-13)11-5-7-15-8-6-11;1-4(2)3;1-2/h5-10H,1-4H3;3-8H,1-2H3;3-8H,1-2H3;2*3-8H,1-2H3;1-3H3;1-2H3
InChIKeyHYOSJDMBEMJKOE-UHFFFAOYSA-N
XLogP24.12
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.93
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 148711482
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium
CID 157617596
12-[2-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzothiolo[2,3-a]carbazole;9-[2-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-(2,6-difluorophenyl)-5-methylphenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[4-(2,6-difluorophenyl)-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[4-(2,6-difluorophenyl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 157676979
2-[5-(2,6-dimethylphenyl)-9,9-dimethyl-2H-fluoren-2-id-3-yl]pyridine;5-(2,6-dimethylphenyl)-9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;tris(2-[3-[2-(2,6-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[2-(2,6-dimethylphenyl)-4-[3-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;heptakis(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine
CID 158665055
2-[3-(5-Tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium
CID 159496861
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzothiazol-3-ium
CID 160178868
12-[4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole;9-[4-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[2-(2,6-difluorophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 160360389
12-[3-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;9-[3-[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-2,7-bis(2-phenyl-3-pyridinyl)carbazole;9-[3-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[2-(3,5-difluorophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 160394848
12-[3-([1]Benzothiolo[2,3-a]carbazol-12-yl)-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;9-[3-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[5-(2,6-difluorophenyl)-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[5-(2,6-difluorophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 160515686
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
3,5-dimethyl-1H-indene;6-(2,2-dimethylpropyl)-2-methyl-1-benzothiophene;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;5-methyl-1H-indene;6-methyl-3H-indole;2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
CID 164172879
5-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;5-methyl-1H-indene;6-methyl-3H-indole;2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophene
CID 167699379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN(C)C.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.Cc1ccc(C)c2sc(-c3ccncc3)nc12.Cc1ccc(C)c2sc(-c3ccncc3)nc12.
What is the InChIKey of 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?
The InChIKey is HYOSJDMBEMJKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S.C16H12F3NS.C15H12FNS.2C14H12N2S.C3H9N.C2H6/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;1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11;2*1-9-3-4-10(2)13-12(9)16-14(17-13)11-5-7-15-8-6-11;1-4(2)3;1-2/h5-10H,1-4H3;3-8H,1-2H3;3-8H,1-2H3;2*3-8H,1-2H3;1-3H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1416.93 g/mol, XLogP of 24.12, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158625817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).