8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione

C20H15N5O2S2 — CID 650200

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1
InChIInChI=1S/C20H15N5O2S2/c1-24-16-15(17(26)23-18(24)27)25(11-12-7-3-2-4-8-12)19(22-16)29-20-21-13-9-5-6-10-14(13)28-20/h2-10H,11H2,1H3,(H,23,26,27)
InChIKeyTVJWGHMWILCOGV-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.23
Rot. Bonds4

About 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione

8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione (PubChem CID 650200) has the molecular formula C20H15N5O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
PubChem CID650200
Molecular FormulaC20H15N5O2S2
Molecular Weight421.51 g/mol
Exact Mass421.07
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1
InChIInChI=1S/C20H15N5O2S2/c1-24-16-15(17(26)23-18(24)27)25(11-12-7-3-2-4-8-12)19(22-16)29-20-21-13-9-5-6-10-14(13)28-20/h2-10H,11H2,1H3,(H,23,26,27)
InChIKeyTVJWGHMWILCOGV-UHFFFAOYSA-N
XLogP3.23
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
7-[3-(1,3-Benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 665009
7-(3-(benzo[d]thiazol-2-ylthio)propyl)-3-methyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666552
8-Benzimidazol-2-ylthio-3-methyl-7-benzyl-1,3,7-trihydropurine-2,6-dione
CID 1097215
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1164343
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3905080
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 32622575
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 44480883
3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
CID 122505993

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione (CID 650200) is 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
The InChIKey is TVJWGHMWILCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S2/c1-24-16-15(17(26)23-18(24)27)25(11-12-7-3-2-4-8-12)19(22-16)29-20-21-13-9-5-6-10-14(13)28-20/h2-10H,11H2,1H3,(H,23,26,27).
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione has a molecular weight of 421.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 650200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).