2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole

C34H16F6N2S4 — CID 58028250

IUPAC2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2nc(-c3sc4c(-c5ccccc5)c(-c5nc6ccc(C(F)(F)F)cc6s5)sc4c3-c3ccccc3)sc2c1
InChIInChI=1S/C34H16F6N2S4/c35-33(36,37)19-11-13-21-23(15-19)43-31(41-21)29-25(17-7-3-1-4-8-17)27-28(46-29)26(18-9-5-2-6-10-18)30(45-27)32-42-22-14-12-20(34(38,39)40)16-24(22)44-32/h1-16H
InChIKeyHMQWLGOMLYFPIG-UHFFFAOYSA-N
MW694.77 g/mol
LogP12.89
Rot. Bonds4

About 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 58028250) has the molecular formula C34H16F6N2S4 and a molecular weight of 694.77 g/mol. Its IUPAC name is 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID58028250
Molecular FormulaC34H16F6N2S4
Molecular Weight694.77 g/mol
Exact Mass694.01
IUPAC Name2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2nc(-c3sc4c(-c5ccccc5)c(-c5nc6ccc(C(F)(F)F)cc6s5)sc4c3-c3ccccc3)sc2c1
InChIInChI=1S/C34H16F6N2S4/c35-33(36,37)19-11-13-21-23(15-19)43-31(41-21)29-25(17-7-3-1-4-8-17)27-28(46-29)26(18-9-5-2-6-10-18)30(45-27)32-42-22-14-12-20(34(38,39)40)16-24(22)44-32/h1-16H
InChIKeyHMQWLGOMLYFPIG-UHFFFAOYSA-N
XLogP12.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole with MolForge

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Related Compounds

4-[6-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428892
4-[6-(6-Fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428896
4-[6-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 44428903
4-[6-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-iodoaniline
CID 44428904
4-[6-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 44428902
Benzenamine, 4-(6-methyl[2,6'-bibenzothiazol]-2'-yl)-
CID 66764
(E)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 72165066
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190476
6-Fluoro-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190480
6-Fluoro-2-[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190481
6-Methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330967
4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline
CID 44428905

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 58028250) is 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2nc(-c3sc4c(-c5ccccc5)c(-c5nc6ccc(C(F)(F)F)cc6s5)sc4c3-c3ccccc3)sc2c1.
What is the InChIKey of 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is HMQWLGOMLYFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F6N2S4/c35-33(36,37)19-11-13-21-23(15-19)43-31(41-21)29-25(17-7-3-1-4-8-17)27-28(46-29)26(18-9-5-2-6-10-18)30(45-27)32-42-22-14-12-20(34(38,39)40)16-24(22)44-32/h1-16H.
What are the key properties of 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 694.77 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 58028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).