8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione

C20H15N5O2S — CID 135891340

IUPAC8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(nc(-c3nc4ccccc4s3)n2Cc2ccccc2)c1=O
InChIInChI=1S/C20H15N5O2S/c1-24-19(26)15-16(23-20(24)27)25(11-12-7-3-2-4-8-12)17(22-15)18-21-13-9-5-6-10-14(13)28-18/h2-10H,11H2,1H3,(H,23,27)
InChIKeyJOFXUTWVOPTRTE-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.75
Rot. Bonds3

About 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione

8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione (PubChem CID 135891340) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
PubChem CID135891340
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(nc(-c3nc4ccccc4s3)n2Cc2ccccc2)c1=O
InChIInChI=1S/C20H15N5O2S/c1-24-19(26)15-16(23-20(24)27)25(11-12-7-3-2-4-8-12)17(22-15)18-21-13-9-5-6-10-14(13)28-18/h2-10H,11H2,1H3,(H,23,27)
InChIKeyJOFXUTWVOPTRTE-UHFFFAOYSA-N
XLogP2.75
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
CID 10979495
2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,3-benzothiazole
CID 134126886
9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
CID 10614021
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
5-(1,3-benzothiazol-2-yl)-1-benzyl-2,6-dihydropyridin-3-one
CID 122673577
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
8-benzyl-4-methyl-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),11,13-tetraene-3,5-dione
CID 23251613
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
CID 5400997

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione (CID 135891340) is 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2c(nc(-c3nc4ccccc4s3)n2Cc2ccccc2)c1=O.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione?
The InChIKey is JOFXUTWVOPTRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-24-19(26)15-16(23-20(24)27)25(11-12-7-3-2-4-8-12)17(22-15)18-21-13-9-5-6-10-14(13)28-18/h2-10H,11H2,1H3,(H,23,27).
What are the key properties of 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione?
8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione has a molecular weight of 389.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 135891340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).