2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one

C23H18N4O4S2 — CID 135481407

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
SMILESC=CCSc1nnc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H18N4O4S2/c1-2-9-32-23-26-25-22(33-23)24-11-17-15-5-3-4-6-16(15)20(28)27(21(17)29)12-14-7-8-18-19(10-14)31-13-30-18/h2-8,10-11,29H,1,9,12-13H2/b24-11+
InChIKeyCGGGTNIYALBRIE-BHGWPJFGSA-N
MW478.56 g/mol
LogP4.36
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one (PubChem CID 135481407) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
PubChem CID135481407
Molecular FormulaC23H18N4O4S2
Molecular Weight478.56 g/mol
Exact Mass478.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
SMILESC=CCSc1nnc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H18N4O4S2/c1-2-9-32-23-26-25-22(33-23)24-11-17-15-5-3-4-6-16(15)20(28)27(21(17)29)12-14-7-8-18-19(10-14)31-13-30-18/h2-8,10-11,29H,1,9,12-13H2/b24-11+
InChIKeyCGGGTNIYALBRIE-BHGWPJFGSA-N
XLogP4.36
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247
ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 3562134
2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
CID 5006183
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 2489308

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one (CID 135481407) is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one is C=CCSc1nnc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one?
The InChIKey is CGGGTNIYALBRIE-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c1-2-9-32-23-26-25-22(33-23)24-11-17-15-5-3-4-6-16(15)20(28)27(21(17)29)12-14-7-8-18-19(10-14)31-13-30-18/h2-8,10-11,29H,1,9,12-13H2/b24-11+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one has a molecular weight of 478.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135481407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).