1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone

C15H14N4OS — CID 939124

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H14N4OS/c1-8-13(10(3)20)9(2)17-14(16-8)19-15-18-11-6-4-5-7-12(11)21-15/h4-7H,1-3H3,(H,16,17,18,19)
InChIKeyZIJFJKIWFDRCRB-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.65
Rot. Bonds3

About 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone

1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone (PubChem CID 939124) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone
PubChem CID939124
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H14N4OS/c1-8-13(10(3)20)9(2)17-14(16-8)19-15-18-11-6-4-5-7-12(11)21-15/h4-7H,1-3H3,(H,16,17,18,19)
InChIKeyZIJFJKIWFDRCRB-UHFFFAOYSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzothiazol-2-yl-benzamide
CID 689669
N-(4,6-dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine
CID 686075
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 2396236
1-(2-((6-Fluorobenzo[d]thiazol-2-yl)amino)-4-methylthiazol-5-yl)ethanone
CID 3238625
1-(5-Amino-4-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)ethanone
CID 725407
2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
CID 44613572
N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine
CID 935952
2-(1,3-benzothiazol-2-ylamino)-4-methyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 1082785
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 9124279
3-(1,3-Benzothiazol-2-ylamino)cyclohex-2-en-1-one
CID 23737971
1-[2-(1,3-Benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone
CID 122190937
2-(Benzothiazol-2-ylamino)-6,7,8-trihydroquinazolin-5-one
CID 756031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone (CID 939124) is 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone?
The InChIKey is ZIJFJKIWFDRCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-8-13(10(3)20)9(2)17-14(16-8)19-15-18-11-6-4-5-7-12(11)21-15/h4-7H,1-3H3,(H,16,17,18,19).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone?
1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone has a molecular weight of 298.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).