2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole

C14H11N5S2 — CID 89498289

IUPAC2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cncnc43)cc2s1
InChIInChI=1S/C14H11N5S2/c1-20-14-18-10-3-2-9(4-12(10)21-14)6-19-8-17-11-5-15-7-16-13(11)19/h2-5,7-8H,6H2,1H3
InChIKeyNDJAYSMQCJGEHO-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.21
Rot. Bonds3

About 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole

2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole (PubChem CID 89498289) has the molecular formula C14H11N5S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
PubChem CID89498289
Molecular FormulaC14H11N5S2
Molecular Weight313.41 g/mol
Exact Mass313.05
IUPAC Name2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cncnc43)cc2s1
InChIInChI=1S/C14H11N5S2/c1-20-14-18-10-3-2-9(4-12(10)21-14)6-19-8-17-11-5-15-7-16-13(11)19/h2-5,7-8H,6H2,1H3
InChIKeyNDJAYSMQCJGEHO-UHFFFAOYSA-N
XLogP3.21
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole (CID 89498289) is 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole is CSc1nc2ccc(Cn3cnc4cncnc43)cc2s1.
What is the InChIKey of 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole?
The InChIKey is NDJAYSMQCJGEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S2/c1-20-14-18-10-3-2-9(4-12(10)21-14)6-19-8-17-11-5-15-7-16-13(11)19/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole?
2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole has a molecular weight of 313.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 89498289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).