7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione

C15H12BrN5O2S2 — CID 1409614

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C15H12BrN5O2S2/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-24-15-17-8-4-2-3-5-9(8)25-15/h2-5H,6-7H2,1H3,(H,19,22,23)
InChIKeyCLOUHBWZPVLQHT-UHFFFAOYSA-N
MW438.33 g/mol
LogP2.59
Rot. Bonds4

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione (PubChem CID 1409614) has the molecular formula C15H12BrN5O2S2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
PubChem CID1409614
Molecular FormulaC15H12BrN5O2S2
Molecular Weight438.33 g/mol
Exact Mass436.96
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C15H12BrN5O2S2/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-24-15-17-8-4-2-3-5-9(8)25-15/h2-5H,6-7H2,1H3,(H,19,22,23)
InChIKeyCLOUHBWZPVLQHT-UHFFFAOYSA-N
XLogP2.59
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 663971
8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 2989896
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 4192209
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 4567027
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione (CID 1409614) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2s1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The InChIKey is CLOUHBWZPVLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S2/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-24-15-17-8-4-2-3-5-9(8)25-15/h2-5H,6-7H2,1H3,(H,19,22,23).
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 438.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 1409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).