7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione

C16H17N5O2S3 — CID 78369521

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCSC1=NC2C(C(=O)NC(=O)N2C)N1CCSc1nc2ccccc2s1
InChIInChI=1S/C16H17N5O2S3/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-2)7-8-25-16-17-9-5-3-4-6-10(9)26-16/h3-6,11-12H,7-8H2,1-2H3,(H,19,22,23)
InChIKeyVUHIFYXRMBARIF-UHFFFAOYSA-N
MW407.55 g/mol
LogP2.30
Rot. Bonds4

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 78369521) has the molecular formula C16H17N5O2S3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID78369521
Molecular FormulaC16H17N5O2S3
Molecular Weight407.55 g/mol
Exact Mass407.05
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCSC1=NC2C(C(=O)NC(=O)N2C)N1CCSc1nc2ccccc2s1
InChIInChI=1S/C16H17N5O2S3/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-2)7-8-25-16-17-9-5-3-4-6-10(9)26-16/h3-6,11-12H,7-8H2,1-2H3,(H,19,22,23)
InChIKeyVUHIFYXRMBARIF-UHFFFAOYSA-N
XLogP2.30
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334949
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78295879
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 4192209

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione (CID 78369521) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione is CSC1=NC2C(C(=O)NC(=O)N2C)N1CCSc1nc2ccccc2s1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is VUHIFYXRMBARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S3/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-2)7-8-25-16-17-9-5-3-4-6-10(9)26-16/h3-6,11-12H,7-8H2,1-2H3,(H,19,22,23).
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 407.55 g/mol, XLogP of 2.30, 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]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78369521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).