1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione

C15H13N5O3S — CID 46238282

IUPAC1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cn2c(=O)sc3ccccc32)n(C)c1=O
InChIInChI=1S/C15H13N5O3S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20-9-5-3-4-6-10(9)24-15(20)23/h3-7H,8H2,1-2H3
InChIKeyARHGPZFSNJKIMU-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.32
Rot. Bonds2

About 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione (PubChem CID 46238282) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione
PubChem CID46238282
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cn2c(=O)sc3ccccc32)n(C)c1=O
InChIInChI=1S/C15H13N5O3S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20-9-5-3-4-6-10(9)24-15(20)23/h3-7H,8H2,1-2H3
InChIKeyARHGPZFSNJKIMU-UHFFFAOYSA-N
XLogP0.32
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione (CID 46238282) is 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cn2c(=O)sc3ccccc32)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione?
The InChIKey is ARHGPZFSNJKIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20-9-5-3-4-6-10(9)24-15(20)23/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione has a molecular weight of 343.37 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(2-oxo-1,3-benzothiazol-3-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 46238282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).