2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol

C30H29F3N2O2S — CID 137148422

IUPAC2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5s4)c(O)cc3o2)cc1
InChIInChI=1S/C30H29F3N2O2S/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)26-16-20-15-23(25(36)18-27(20)37-26)29-34-24-17-21(30(31,32)33)9-12-28(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3
InChIKeyLXEFKUIZIANPCH-UHFFFAOYSA-N
MW538.64 g/mol
LogP9.51
Rot. Bonds9

About 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol

2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol (PubChem CID 137148422) has the molecular formula C30H29F3N2O2S and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol
PubChem CID137148422
Molecular FormulaC30H29F3N2O2S
Molecular Weight538.64 g/mol
Exact Mass538.19
IUPAC Name2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5s4)c(O)cc3o2)cc1
InChIInChI=1S/C30H29F3N2O2S/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)26-16-20-15-23(25(36)18-27(20)37-26)29-34-24-17-21(30(31,32)33)9-12-28(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3
InChIKeyLXEFKUIZIANPCH-UHFFFAOYSA-N
XLogP9.51
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol?
The IUPAC name of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol (CID 137148422) is 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol is CCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5s4)c(O)cc3o2)cc1.
What is the InChIKey of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol?
The InChIKey is LXEFKUIZIANPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2S/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)26-16-20-15-23(25(36)18-27(20)37-26)29-34-24-17-21(30(31,32)33)9-12-28(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol?
2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol has a molecular weight of 538.64 g/mol, XLogP of 9.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol is sourced from PubChem (CID 137148422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).