5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one

C18H9BrF3N3O2S — CID 3446685

IUPAC5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
SMILES[H]/N=c1\sc(C2=c3cc(Br)ccc3=NC2=O)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H9BrF3N3O2S/c19-9-4-5-12-11(7-9)13(15(26)24-12)14-16(27)25(17(23)28-14)10-3-1-2-8(6-10)18(20,21)22/h1-7,23,27H/b23-17-
InChIKeyMAOCWNYODVVIPK-QJOMJCCJSA-N
MW468.25 g/mol
LogP2.86
Rot. Bonds2

About 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 3446685) has the molecular formula C18H9BrF3N3O2S and a molecular weight of 468.25 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
PubChem CID3446685
Molecular FormulaC18H9BrF3N3O2S
Molecular Weight468.25 g/mol
Exact Mass466.96
IUPAC Name5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
SMILES[H]/N=c1\sc(C2=c3cc(Br)ccc3=NC2=O)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H9BrF3N3O2S/c19-9-4-5-12-11(7-9)13(15(26)24-12)14-16(27)25(17(23)28-14)10-3-1-2-8(6-10)18(20,21)22/h1-7,23,27H/b23-17-
InChIKeyMAOCWNYODVVIPK-QJOMJCCJSA-N
XLogP2.86
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one (CID 3446685) is 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one is [H]/N=c1\sc(C2=c3cc(Br)ccc3=NC2=O)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is MAOCWNYODVVIPK-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H9BrF3N3O2S/c19-9-4-5-12-11(7-9)13(15(26)24-12)14-16(27)25(17(23)28-14)10-3-1-2-8(6-10)18(20,21)22/h1-7,23,27H/b23-17-.
What are the key properties of 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 468.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 3446685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).