5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol

C20H13F4N3OS2 — CID 137150234

IUPAC5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol
SMILESCSc1nc(O)c(C(Cc2ccc(F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C20H13F4N3OS2/c1-29-19-26-18(28)17(30-19)14(10-3-5-16-12(6-10)9-25-27-16)7-11-2-4-13(21)8-15(11)20(22,23)24/h2-6,8-9,28H,7H2,1H3
InChIKeyIVBWNTDTQBYKQH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.14
Rot. Bonds4

About 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol

5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol (PubChem CID 137150234) has the molecular formula C20H13F4N3OS2 and a molecular weight of 451.47 g/mol. Its IUPAC name is 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol
PubChem CID137150234
Molecular FormulaC20H13F4N3OS2
Molecular Weight451.47 g/mol
Exact Mass451.04
IUPAC Name5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol
SMILESCSc1nc(O)c(C(Cc2ccc(F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C20H13F4N3OS2/c1-29-19-26-18(28)17(30-19)14(10-3-5-16-12(6-10)9-25-27-16)7-11-2-4-13(21)8-15(11)20(22,23)24/h2-6,8-9,28H,7H2,1H3
InChIKeyIVBWNTDTQBYKQH-UHFFFAOYSA-N
XLogP4.14
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol (CID 137150234) is 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol is CSc1nc(O)c(C(Cc2ccc(F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1.
What is the InChIKey of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol?
The InChIKey is IVBWNTDTQBYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3OS2/c1-29-19-26-18(28)17(30-19)14(10-3-5-16-12(6-10)9-25-27-16)7-11-2-4-13(21)8-15(11)20(22,23)24/h2-6,8-9,28H,7H2,1H3.
What are the key properties of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol?
5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol has a molecular weight of 451.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol is sourced from PubChem (CID 137150234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).