ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate

C26H23N3O6S — CID 135591209

IUPACethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3nc(C)c(C(=O)OCC)s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O6S/c1-4-34-24(32)16-10-12-17(13-11-16)29-22(30)19-9-7-6-8-18(19)20(23(29)31)14-27-26-28-15(3)21(36-26)25(33)35-5-2/h6-14,31H,4-5H2,1-3H3/b27-14+
InChIKeyPDVXHLMCEJIQPZ-MZJWZYIUSA-N
MW505.55 g/mol
LogP4.57
Rot. Bonds7

About ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135591209) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID135591209
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Nameethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3nc(C)c(C(=O)OCC)s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O6S/c1-4-34-24(32)16-10-12-17(13-11-16)29-22(30)19-9-7-6-8-18(19)20(23(29)31)14-27-26-28-15(3)21(36-26)25(33)35-5-2/h6-14,31H,4-5H2,1-3H3/b27-14+
InChIKeyPDVXHLMCEJIQPZ-MZJWZYIUSA-N
XLogP4.57
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-hydroxy-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 4852053
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 135591209) is ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3nc(C)c(C(=O)OCC)s3)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PDVXHLMCEJIQPZ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-4-34-24(32)16-10-12-17(13-11-16)29-22(30)19-9-7-6-8-18(19)20(23(29)31)14-27-26-28-15(3)21(36-26)25(33)35-5-2/h6-14,31H,4-5H2,1-3H3/b27-14+.
What are the key properties of ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135591209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).