2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole

C12H9N3S2 — CID 78843311

IUPAC2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESCc1cc(Sc2nc3ccccc3s2)ncn1
InChIInChI=1S/C12H9N3S2/c1-8-6-11(14-7-13-8)17-12-15-9-4-2-3-5-10(9)16-12/h2-7H,1H3
InChIKeyWNBNEPPTTHRYGY-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.55
Rot. Bonds2

About 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole

2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole (PubChem CID 78843311) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
PubChem CID78843311
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESCc1cc(Sc2nc3ccccc3s2)ncn1
InChIInChI=1S/C12H9N3S2/c1-8-6-11(14-7-13-8)17-12-15-9-4-2-3-5-10(9)16-12/h2-7H,1H3
InChIKeyWNBNEPPTTHRYGY-UHFFFAOYSA-N
XLogP3.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
2-(7-methoxyquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 110435768
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80886922
2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 115620498
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole (CID 78843311) is 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole is Cc1cc(Sc2nc3ccccc3s2)ncn1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is WNBNEPPTTHRYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c1-8-6-11(14-7-13-8)17-12-15-9-4-2-3-5-10(9)16-12/h2-7H,1H3.
What are the key properties of 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 259.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 78843311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).