4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one

C23H22N4O5S2 — CID 4850387

IUPAC4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N4O5S2/c28-21-19-4-2-1-3-18(19)20(15-25-23-24-9-14-33-23)22(29)27(21)16-5-7-17(8-6-16)34(30,31)26-10-12-32-13-11-26/h1-8,15,29H,9-14H2
InChIKeyLEDQGSZZUVMVAA-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.24
Rot. Bonds4

About 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one

4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one (PubChem CID 4850387) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
PubChem CID4850387
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N4O5S2/c28-21-19-4-2-1-3-18(19)20(15-25-23-24-9-14-33-23)22(29)27(21)16-5-7-17(8-6-16)34(30,31)26-10-12-32-13-11-26/h1-8,15,29H,9-14H2
InChIKeyLEDQGSZZUVMVAA-UHFFFAOYSA-N
XLogP2.24
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 135608074
6-hydroxy-5-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2878941
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
N-(4-morpholin-4-ylsulfonylphenyl)-1-[3-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]phenyl]methanimine
CID 4105745
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one
CID 2538359
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
2-[(4-morpholin-4-ylsulfonylphenyl)methyliminomethyl]phenol
CID 135817986
5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 4868581

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one (CID 4850387) is 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one is O=c1c2ccccc2c(C=NC2=NCCS2)c(O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The InChIKey is LEDQGSZZUVMVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c28-21-19-4-2-1-3-18(19)20(15-25-23-24-9-14-33-23)22(29)27(21)16-5-7-17(8-6-16)34(30,31)26-10-12-32-13-11-26/h1-8,15,29H,9-14H2.
What are the key properties of 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one has a molecular weight of 498.59 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one is sourced from PubChem (CID 4850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).