N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide

C14H12N4OS2 — CID 25183031

IUPACN-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIInChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
InChIKeyUJBQBHAEDABZIB-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.43
Rot. Bonds3

About N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide

N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25183031) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID25183031
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC NameN-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIInChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
InChIKeyUJBQBHAEDABZIB-UHFFFAOYSA-N
XLogP3.43
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide (CID 25183031) is N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide is CSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1.
What is the InChIKey of N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is UJBQBHAEDABZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19).
What are the key properties of N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide?
N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 316.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25183031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).