2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid

C25H16F3N3O4S — CID 59179994

IUPAC2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)35-17-8-6-15(7-9-17)13-34-18-10-11-19-21(12-18)31(24-29-20(14-36-24)23(32)33)30-22(19)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,32,33)
InChIKeyVSFJOELEIBXYLU-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.32
Rot. Bonds7

About 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179994) has the molecular formula C25H16F3N3O4S and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179994
Molecular FormulaC25H16F3N3O4S
Molecular Weight511.48 g/mol
Exact Mass511.08
IUPAC Name2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)35-17-8-6-15(7-9-17)13-34-18-10-11-19-21(12-18)31(24-29-20(14-36-24)23(32)33)30-22(19)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,32,33)
InChIKeyVSFJOELEIBXYLU-UHFFFAOYSA-N
XLogP6.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179994) is 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1.
What is the InChIKey of 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VSFJOELEIBXYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O4S/c26-25(27,28)35-17-8-6-15(7-9-17)13-34-18-10-11-19-21(12-18)31(24-29-20(14-36-24)23(32)33)30-22(19)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,32,33).
What are the key properties of 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 511.48 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).