4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one

C27H20Cl2N4O2S2 — CID 2529597

IUPAC4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(C=Nc3nnc(SCc4c(Cl)cccc4Cl)s3)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H20Cl2N4O2S2/c1-15-10-11-23(16(2)12-15)33-24(34)18-7-4-3-6-17(18)19(25(33)35)13-30-26-31-32-27(37-26)36-14-20-21(28)8-5-9-22(20)29/h3-13,35H,14H2,1-2H3
InChIKeyOZLXWSAPBAIWQR-UHFFFAOYSA-N
MW567.52 g/mol
LogP7.51
Rot. Bonds6

About 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one

4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 2529597) has the molecular formula C27H20Cl2N4O2S2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID2529597
Molecular FormulaC27H20Cl2N4O2S2
Molecular Weight567.52 g/mol
Exact Mass566.04
IUPAC Name4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(C=Nc3nnc(SCc4c(Cl)cccc4Cl)s3)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H20Cl2N4O2S2/c1-15-10-11-23(16(2)12-15)33-24(34)18-7-4-3-6-17(18)19(25(33)35)13-30-26-31-32-27(37-26)36-14-20-21(28)8-5-9-22(20)29/h3-13,35H,14H2,1-2H3
InChIKeyOZLXWSAPBAIWQR-UHFFFAOYSA-N
XLogP7.51
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
2-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-(thieno[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]isoquinolin-1-one
CID 135591186
ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 3562134
2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 3926695
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135674681
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide
CID 100528229
4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
CID 2437380
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 137227734
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one (CID 2529597) is 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one is Cc1ccc(-n2c(O)c(C=Nc3nnc(SCc4c(Cl)cccc4Cl)s3)c3ccccc3c2=O)c(C)c1.
What is the InChIKey of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is OZLXWSAPBAIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2S2/c1-15-10-11-23(16(2)12-15)33-24(34)18-7-4-3-6-17(18)19(25(33)35)13-30-26-31-32-27(37-26)36-14-20-21(28)8-5-9-22(20)29/h3-13,35H,14H2,1-2H3.
What are the key properties of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one?
4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 567.52 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]-2-(2,4-dimethylphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2529597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).