4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

C19H15N5O2S2 — CID 135709306

IUPAC4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCCSc1nnc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H15N5O2S2/c1-2-27-19-23-22-18(28-19)21-11-14-12-7-3-4-8-13(12)16(25)24(17(14)26)15-9-5-6-10-20-15/h3-11,26H,2H2,1H3/b21-11+
InChIKeyXZFCZAINBGBKOH-SRZZPIQSSA-N
MW409.50 g/mol
LogP3.81
Rot. Bonds5

About 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (PubChem CID 135709306) has the molecular formula C19H15N5O2S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
PubChem CID135709306
Molecular FormulaC19H15N5O2S2
Molecular Weight409.50 g/mol
Exact Mass409.07
IUPAC Name4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCCSc1nnc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H15N5O2S2/c1-2-27-19-23-22-18(28-19)21-11-14-12-7-3-4-8-13(12)16(25)24(17(14)26)15-9-5-6-10-20-15/h3-11,26H,2H2,1H3/b21-11+
InChIKeyXZFCZAINBGBKOH-SRZZPIQSSA-N
XLogP3.81
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 3926695
4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135836709
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 3562134
4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
CID 2529597
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709329

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The IUPAC name of 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (CID 135709306) is 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The canonical SMILES for 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is CCSc1nnc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)s1.
What is the InChIKey of 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The InChIKey is XZFCZAINBGBKOH-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15N5O2S2/c1-2-27-19-23-22-18(28-19)21-11-14-12-7-3-4-8-13(12)16(25)24(17(14)26)15-9-5-6-10-20-15/h3-11,26H,2H2,1H3/b21-11+.
What are the key properties of 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one has a molecular weight of 409.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 135709306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).