2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole

C36H20F6N2S2 — CID 139188110

IUPAC2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1.FC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/2C18H10F3NS/c2*19-18(20,21)13-8-5-12(6-9-13)17-22-15-10-7-11-3-1-2-4-14(11)16(15)23-17/h2*1-10H
InChIKeyAOEIDXFMRIKEDG-UHFFFAOYSA-N
MW658.69 g/mol
LogP12.27
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole

2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole (PubChem CID 139188110) has the molecular formula C36H20F6N2S2 and a molecular weight of 658.69 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole
PubChem CID139188110
Molecular FormulaC36H20F6N2S2
Molecular Weight658.69 g/mol
Exact Mass658.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1.FC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/2C18H10F3NS/c2*19-18(20,21)13-8-5-12(6-9-13)17-22-15-10-7-11-3-1-2-4-14(11)16(15)23-17/h2*1-10H
InChIKeyAOEIDXFMRIKEDG-UHFFFAOYSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methylnaphtho[2,1-d]thiazole
CID 89575
4-[(E)-2-(6,7-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 57390751
Mmsgfrihgkjalo-uhfffaoysa-
CID 929522
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide
CID 44574141
3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium
CID 44584893
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride
CID 45266482
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide
CID 46868969
(2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
CID 118731741
(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
CID 118731742
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
CID 12825179
1,2-Bis[2-(benzothiazol-2-yl)benzothiophen-3-yl]hexafluorocyclopentene
CID 88121203
5,6-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 6277728

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole (CID 139188110) is 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole is FC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1.FC(F)(F)c1ccc(-c2nc3ccc4ccccc4c3s2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole?
The InChIKey is AOEIDXFMRIKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H10F3NS/c2*19-18(20,21)13-8-5-12(6-9-13)17-22-15-10-7-11-3-1-2-4-14(11)16(15)23-17/h2*1-10H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole?
2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole has a molecular weight of 658.69 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 139188110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).