7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione

C16H15N5O2S2 — CID 17397685

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCSc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C16H15N5O2S2/c1-19-13-12(14(22)20(2)16(19)23)21(9-17-13)7-8-24-15-18-10-5-3-4-6-11(10)25-15/h3-6,9H,7-8H2,1-2H3
InChIKeyLELHQJYISVZQGP-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.84
Rot. Bonds4

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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17397685) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID17397685
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCSc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C16H15N5O2S2/c1-19-13-12(14(22)20(2)16(19)23)21(9-17-13)7-8-24-15-18-10-5-3-4-6-11(10)25-15/h3-6,9H,7-8H2,1-2H3
InChIKeyLELHQJYISVZQGP-UHFFFAOYSA-N
XLogP1.84
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 4192209
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 4567027
1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829319
1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione
CID 17434327
N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
CID 55333622
1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione
CID 46238282
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 166188530
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 41110980
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione (CID 17397685) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCSc2nc3ccccc3s2)n(C)c1=O.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LELHQJYISVZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c1-19-13-12(14(22)20(2)16(19)23)21(9-17-13)7-8-24-15-18-10-5-3-4-6-11(10)25-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 373.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17397685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).