ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C23H20N4O4S2 — CID 3562134

IUPACethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H20N4O4S2/c1-2-31-19(28)14-32-23-26-25-22(33-23)24-12-18-16-10-6-7-11-17(16)20(29)27(21(18)30)13-15-8-4-3-5-9-15/h3-12,30H,2,13-14H2,1H3
InChIKeyNPSVVDCDGBLCDB-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3562134) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3562134
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Nameethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H20N4O4S2/c1-2-31-19(28)14-32-23-26-25-22(33-23)24-12-18-16-10-6-7-11-17(16)20(29)27(21(18)30)13-15-8-4-3-5-9-15/h3-12,30H,2,13-14H2,1H3
InChIKeyNPSVVDCDGBLCDB-UHFFFAOYSA-N
XLogP4.01
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
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
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
CID 2529597
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 3926695
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
CID 135519928
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
CID 135609338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3562134) is ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)s1.
What is the InChIKey of ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NPSVVDCDGBLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-2-31-19(28)14-32-23-26-25-22(33-23)24-12-18-16-10-6-7-11-17(16)20(29)27(21(18)30)13-15-8-4-3-5-9-15/h3-12,30H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 480.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3562134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).