2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane

C39H26BBr3F6N6O6S4 — CID 158810539

IUPAC2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
SMILESBrB(Br)Br.COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Cc3nccs3)ccc12.O=S(=O)(Cc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)ncnc2c1
InChIInChI=1S/C20H14F3N3O3S2.C19H12F3N3O3S2.BBr3/c1-29-17-8-12(20(21,22)23)2-4-15(17)19-14-5-3-13(9-16(14)25-11-26-19)31(27,28)10-18-24-6-7-30-18;20-19(21,22)11-1-3-14(16(26)7-11)18-13-4-2-12(8-15(13)24-10-25-18)30(27,28)9-17-23-5-6-29-17;2-1(3)4/h2-9,11H,10H2,1H3;1-8,10,26H,9H2;
InChIKeyIUPXWTQDOIRSJS-UHFFFAOYSA-N
MW1167.45 g/mol
LogP11.36
Rot. Bonds9

About 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane

2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane (PubChem CID 158810539) has the molecular formula C39H26BBr3F6N6O6S4 and a molecular weight of 1167.45 g/mol. Its IUPAC name is 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane.

Molecular Properties

Compound Name2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
PubChem CID158810539
Molecular FormulaC39H26BBr3F6N6O6S4
Molecular Weight1167.45 g/mol
Exact Mass1163.83
IUPAC Name2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
SMILESBrB(Br)Br.COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Cc3nccs3)ccc12.O=S(=O)(Cc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)ncnc2c1
InChIInChI=1S/C20H14F3N3O3S2.C19H12F3N3O3S2.BBr3/c1-29-17-8-12(20(21,22)23)2-4-15(17)19-14-5-3-13(9-16(14)25-11-26-19)31(27,28)10-18-24-6-7-30-18;20-19(21,22)11-1-3-14(16(26)7-11)18-13-4-2-12(8-15(13)24-10-25-18)30(27,28)9-17-23-5-6-29-17;2-1(3)4/h2-9,11H,10H2,1H3;1-8,10,26H,9H2;
InChIKeyIUPXWTQDOIRSJS-UHFFFAOYSA-N
XLogP11.36
TPSA175.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.45
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane?
The IUPAC name of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane (CID 158810539) is 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane.
What is the SMILES notation for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane?
The canonical SMILES for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane is BrB(Br)Br.COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Cc3nccs3)ccc12.O=S(=O)(Cc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)ncnc2c1.
What is the InChIKey of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane?
The InChIKey is IUPXWTQDOIRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S2.C19H12F3N3O3S2.BBr3/c1-29-17-8-12(20(21,22)23)2-4-15(17)19-14-5-3-13(9-16(14)25-11-26-19)31(27,28)10-18-24-6-7-30-18;20-19(21,22)11-1-3-14(16(26)7-11)18-13-4-2-12(8-15(13)24-10-25-18)30(27,28)9-17-23-5-6-29-17;2-1(3)4/h2-9,11H,10H2,1H3;1-8,10,26H,9H2;.
What are the key properties of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane?
2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane has a molecular weight of 1167.45 g/mol, XLogP of 11.36, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane is sourced from PubChem (CID 158810539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).