2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C12H11N3OS — CID 115528147

IUPAC2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1nccc(-c2nc3c(s2)C(=O)CCC3)n1
InChIInChI=1S/C12H11N3OS/c1-7-13-6-5-9(14-7)12-15-8-3-2-4-10(16)11(8)17-12/h5-6H,2-4H2,1H3
InChIKeyZLGSJZWWLSFOCS-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.43
Rot. Bonds1

About 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 115528147) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID115528147
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1nccc(-c2nc3c(s2)C(=O)CCC3)n1
InChIInChI=1S/C12H11N3OS/c1-7-13-6-5-9(14-7)12-15-8-3-2-4-10(16)11(8)17-12/h5-6H,2-4H2,1H3
InChIKeyZLGSJZWWLSFOCS-UHFFFAOYSA-N
XLogP2.43
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 63986631
2-(6-methoxy-2-pyridinyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 103348286
2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078251
2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079484
2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078591
2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079136
2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62501584
2-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115528195
2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 107923868
2-[furan-2-ylmethyl(methyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757978
2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079122
2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 55182286

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 115528147) is 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is Cc1nccc(-c2nc3c(s2)C(=O)CCC3)n1.
What is the InChIKey of 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is ZLGSJZWWLSFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-7-13-6-5-9(14-7)12-15-8-3-2-4-10(16)11(8)17-12/h5-6H,2-4H2,1H3.
What are the key properties of 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 245.31 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 115528147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).