3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one

C15H14ClN3OS — CID 114585062

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1nc2ccccc2s1
InChIInChI=1S/C15H14ClN3OS/c1-9(2)15-18-12(16)7-14(20)19(15)8-13-17-10-5-3-4-6-11(10)21-13/h3-7,9H,8H2,1-2H3
InChIKeyIRSRFEVXQQMIDA-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.68
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one

3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (PubChem CID 114585062) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
PubChem CID114585062
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1nc2ccccc2s1
InChIInChI=1S/C15H14ClN3OS/c1-9(2)15-18-12(16)7-14(20)19(15)8-13-17-10-5-3-4-6-11(10)21-13/h3-7,9H,8H2,1-2H3
InChIKeyIRSRFEVXQQMIDA-UHFFFAOYSA-N
XLogP3.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584994
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584878
6-chloro-2-propan-2-yl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 114584819
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7595902
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
CID 104631026
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
4-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 138381620

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (CID 114585062) is 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The InChIKey is IRSRFEVXQQMIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9(2)15-18-12(16)7-14(20)19(15)8-13-17-10-5-3-4-6-11(10)21-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one has a molecular weight of 319.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114585062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).