4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

C20H14F3N3O2S — CID 2310288

IUPAC4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)15-7-3-4-8-16(15)26-17(27)13-6-2-1-5-12(13)14(18(26)28)11-25-19-24-9-10-29-19/h1-8,11,28H,9-10H2
InChIKeyRQHIWZKXOVIJKV-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.24
Rot. Bonds2

About 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2310288) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2310288
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2S/c21-20(22,23)15-7-3-4-8-16(15)26-17(27)13-6-2-1-5-12(13)14(18(26)28)11-25-19-24-9-10-29-19/h1-8,11,28H,9-10H2
InChIKeyRQHIWZKXOVIJKV-UHFFFAOYSA-N
XLogP4.24
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2312209
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257
3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2314987
3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 135608074
4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
CID 4850387
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2308368
N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2313933
4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 5113602
2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 130470114
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide
CID 5199124
2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(methyliminomethyl)isoquinolin-1-one
CID 4885796
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2310288) is 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is RQHIWZKXOVIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c21-20(22,23)15-7-3-4-8-16(15)26-17(27)13-6-2-1-5-12(13)14(18(26)28)11-25-19-24-9-10-29-19/h1-8,11,28H,9-10H2.
What are the key properties of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 417.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2310288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).