methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate

C23H16F3N3O4S — CID 4832269

IUPACmethyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N=Cc2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1
InChIInChI=1S/C23H16F3N3O4S/c1-33-19(30)10-14-12-34-22(28-14)27-11-18-16-7-2-3-8-17(16)20(31)29(21(18)32)15-6-4-5-13(9-15)23(24,25)26/h2-9,11-12,32H,10H2,1H3
InChIKeyZKFTYTYQBJVIOE-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.64
Rot. Bonds5

About methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate (PubChem CID 4832269) has the molecular formula C23H16F3N3O4S and a molecular weight of 487.46 g/mol. Its IUPAC name is methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
PubChem CID4832269
Molecular FormulaC23H16F3N3O4S
Molecular Weight487.46 g/mol
Exact Mass487.08
IUPAC Namemethyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N=Cc2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1
InChIInChI=1S/C23H16F3N3O4S/c1-33-19(30)10-14-12-34-22(28-14)27-11-18-16-7-2-3-8-17(16)20(31)29(21(18)32)15-6-4-5-13(9-15)23(24,25)26/h2-9,11-12,32H,10H2,1H3
InChIKeyZKFTYTYQBJVIOE-UHFFFAOYSA-N
XLogP4.64
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate
CID 135404632
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
3-hydroxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591178
3-hydroxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 136639772
4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4051341
3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135583232
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate (CID 4832269) is methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(N=Cc2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1.
What is the InChIKey of methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZKFTYTYQBJVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4S/c1-33-19(30)10-14-12-34-22(28-14)27-11-18-16-7-2-3-8-17(16)20(31)29(21(18)32)15-6-4-5-13(9-15)23(24,25)26/h2-9,11-12,32H,10H2,1H3.
What are the key properties of methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 487.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4832269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).