2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol

C40H29F3N2OS2 — CID 164939731

IUPAC2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4ccccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1
InChIInChI=1S/C40H29F3N2OS2/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46/h4-20,46H,21H2,1-3H3
InChIKeyVWOLWAYOBLDHRY-UHFFFAOYSA-N
MW674.81 g/mol
LogP12.53
Rot. Bonds4

About 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol

2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164939731) has the molecular formula C40H29F3N2OS2 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol
PubChem CID164939731
Molecular FormulaC40H29F3N2OS2
Molecular Weight674.81 g/mol
Exact Mass674.17
IUPAC Name2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4ccccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1
InChIInChI=1S/C40H29F3N2OS2/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46/h4-20,46H,21H2,1-3H3
InChIKeyVWOLWAYOBLDHRY-UHFFFAOYSA-N
XLogP12.53
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol with MolForge

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Related Compounds

2-[4,7-Bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
CID 138712026
2-Butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol
CID 138712051
2-[6-(4-Fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol
CID 138712149
2-(6-Fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenol
CID 138712220
2-[6-(4-Fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenol
CID 138712285
2-Tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712287
2-[[2-(6-Butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 138712342
2-[6-Tert-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
CID 141679322
2,4-Ditert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol
CID 141679458
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-6-fluorophenol
CID 141679530
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-3-fluorophenol
CID 141679771
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-fluorophenol
CID 141679776

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol (CID 164939731) is 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4ccccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1.
What is the InChIKey of 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is VWOLWAYOBLDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F3N2OS2/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46/h4-20,46H,21H2,1-3H3.
What are the key properties of 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol?
2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 674.81 g/mol, XLogP of 12.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).