4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

C21H16N4O2S — CID 135836709

IUPAC4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2nc3c(s2)CCC3)c(O)n1-c1ccccn1
InChIInChI=1S/C21H16N4O2S/c26-19-14-7-2-1-6-13(14)15(20(27)25(19)18-10-3-4-11-22-18)12-23-21-24-16-8-5-9-17(16)28-21/h1-4,6-7,10-12,27H,5,8-9H2/b23-12+
InChIKeyDQSCDFHCNYLCIQ-FSJBWODESA-N
MW388.45 g/mol
LogP3.79
Rot. Bonds3

About 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (PubChem CID 135836709) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
PubChem CID135836709
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2nc3c(s2)CCC3)c(O)n1-c1ccccn1
InChIInChI=1S/C21H16N4O2S/c26-19-14-7-2-1-6-13(14)15(20(27)25(19)18-10-3-4-11-22-18)12-23-21-24-16-8-5-9-17(16)28-21/h1-4,6-7,10-12,27H,5,8-9H2/b23-12+
InChIKeyDQSCDFHCNYLCIQ-FSJBWODESA-N
XLogP3.79
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
CID 21239629
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709329
3-hydroxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709153
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
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The IUPAC name of 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (CID 135836709) is 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The canonical SMILES for 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2nc3c(s2)CCC3)c(O)n1-c1ccccn1.
What is the InChIKey of 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The InChIKey is DQSCDFHCNYLCIQ-FSJBWODESA-N. The full InChI is InChI=1S/C21H16N4O2S/c26-19-14-7-2-1-6-13(14)15(20(27)25(19)18-10-3-4-11-22-18)12-23-21-24-16-8-5-9-17(16)28-21/h1-4,6-7,10-12,27H,5,8-9H2/b23-12+.
What are the key properties of 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one has a molecular weight of 388.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 135836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).