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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Related Compounds

6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 89498606
2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172821757
4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681171
6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681052
9-[(4-methyl-2-pyridinyl)methyl]purine
CID 171791566
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
6-(imidazo[1,2-b]pyridazin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681119
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 131743130
6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 121275215
trans-(1R,2R)-2-[[6-[[6-(methylsulfanylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71550850
9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 175790997

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).