2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

C39H34ClF3N2O5S — CID 123601142

IUPAC2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3cc(Cl)c(Cc4c(C)c(O)c(/C=C/Cc5nc6cc(C(F)(F)F)ccc6o5)c(C)c4O)cc3s2)c(C)c1O
InChIInChI=1S/C39H34ClF3N2O5S/c1-18-19(2)36(47)25(20(3)35(18)46)9-7-11-34-45-30-17-28(40)23(15-32(30)51-34)14-27-22(5)37(48)26(21(4)38(27)49)8-6-10-33-44-29-16-24(39(41,42)43)12-13-31(29)50-33/h6-9,12-13,15-17,46-49H,10-11,14H2,1-5H3/b8-6+,9-7+
InChIKeySRDQVNWQEUJTEW-CDJQDVQCSA-N
MW735.22 g/mol
LogP10.58
Rot. Bonds8

About 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 123601142) has the molecular formula C39H34ClF3N2O5S and a molecular weight of 735.22 g/mol. Its IUPAC name is 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
PubChem CID123601142
Molecular FormulaC39H34ClF3N2O5S
Molecular Weight735.22 g/mol
Exact Mass734.18
IUPAC Name2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3cc(Cl)c(Cc4c(C)c(O)c(/C=C/Cc5nc6cc(C(F)(F)F)ccc6o5)c(C)c4O)cc3s2)c(C)c1O
InChIInChI=1S/C39H34ClF3N2O5S/c1-18-19(2)36(47)25(20(3)35(18)46)9-7-11-34-45-30-17-28(40)23(15-32(30)51-34)14-27-22(5)37(48)26(21(4)38(27)49)8-6-10-33-44-29-16-24(39(41,42)43)12-13-31(29)50-33/h6-9,12-13,15-17,46-49H,10-11,14H2,1-5H3/b8-6+,9-7+
InChIKeySRDQVNWQEUJTEW-CDJQDVQCSA-N
XLogP10.58
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.22
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (CID 123601142) is 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is Cc1c(C)c(O)c(/C=C/Cc2nc3cc(Cl)c(Cc4c(C)c(O)c(/C=C/Cc5nc6cc(C(F)(F)F)ccc6o5)c(C)c4O)cc3s2)c(C)c1O.
What is the InChIKey of 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The InChIKey is SRDQVNWQEUJTEW-CDJQDVQCSA-N. The full InChI is InChI=1S/C39H34ClF3N2O5S/c1-18-19(2)36(47)25(20(3)35(18)46)9-7-11-34-45-30-17-28(40)23(15-32(30)51-34)14-27-22(5)37(48)26(21(4)38(27)49)8-6-10-33-44-29-16-24(39(41,42)43)12-13-31(29)50-33/h6-9,12-13,15-17,46-49H,10-11,14H2,1-5H3/b8-6+,9-7+.
What are the key properties of 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 735.22 g/mol, XLogP of 10.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-chloro-6-[[2,5-dihydroxy-3,6-dimethyl-4-[(E)-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]prop-1-enyl]phenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 123601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).