8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine

C19H12Cl2N6S — CID 138740709

IUPAC8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc4scnc4c3)[nH]c12
InChIInChI=1S/C19H12Cl2N6S/c20-12-2-1-3-13(21)11(12)7-27-8-23-17(22)16-19(27)26-18(25-16)10-4-5-15-14(6-10)24-9-28-15/h1-6,8-9,22H,7H2,(H,25,26)/b22-17-
InChIKeyYWSCLQNRVYLZDU-XLNRJJMWSA-N
MW427.32 g/mol
LogP4.87
Rot. Bonds3

About 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine

8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (PubChem CID 138740709) has the molecular formula C19H12Cl2N6S and a molecular weight of 427.32 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
PubChem CID138740709
Molecular FormulaC19H12Cl2N6S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc4scnc4c3)[nH]c12
InChIInChI=1S/C19H12Cl2N6S/c20-12-2-1-3-13(21)11(12)7-27-8-23-17(22)16-19(27)26-18(25-16)10-4-5-15-14(6-10)24-9-28-15/h1-6,8-9,22H,7H2,(H,25,26)/b22-17-
InChIKeyYWSCLQNRVYLZDU-XLNRJJMWSA-N
XLogP4.87
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 155229618
8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740716
3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
CID 138740655
3-[(2,6-dichlorophenyl)methyl]-8-(4-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 138740748
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461534
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461531
8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
CID 155461590
3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
CID 138740694
3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
CID 139308665
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
CID 155461628
8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
CID 137076992
5-(2-chlorophenyl)-1,3-benzothiazole
CID 178074687

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (CID 138740709) is 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc4scnc4c3)[nH]c12.
What is the InChIKey of 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The InChIKey is YWSCLQNRVYLZDU-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H12Cl2N6S/c20-12-2-1-3-13(21)11(12)7-27-8-23-17(22)16-19(27)26-18(25-16)10-4-5-15-14(6-10)24-9-28-15/h1-6,8-9,22H,7H2,(H,25,26)/b22-17-.
What are the key properties of 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine has a molecular weight of 427.32 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 138740709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).