5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H16N4OS2 — CID 4893614

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3nc4ccccc4s3)nc2c1-c1ccccc1
InChIInChI=1S/C21H16N4OS2/c1-13-19(14-7-3-2-4-8-14)20-22-15(11-18(26)25(20)24-13)12-27-21-23-16-9-5-6-10-17(16)28-21/h2-11,24H,12H2,1H3
InChIKeyHKUWHPYBSHQOIN-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.90
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 4893614) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID4893614
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3nc4ccccc4s3)nc2c1-c1ccccc1
InChIInChI=1S/C21H16N4OS2/c1-13-19(14-7-3-2-4-8-14)20-22-15(11-18(26)25(20)24-13)12-27-21-23-16-9-5-6-10-17(16)28-21/h2-11,24H,12H2,1H3
InChIKeyHKUWHPYBSHQOIN-UHFFFAOYSA-N
XLogP4.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
5-(cyclohexylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 166606577
5-(3-methoxyphenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17079174
3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973866
5-(3-fluorophenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 166606555
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
2-methyl-3-phenyl-5-pyrazin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973660
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
2-methyl-5-phenyl-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123610819
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 4893614) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(CSc3nc4ccccc4s3)nc2c1-c1ccccc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HKUWHPYBSHQOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-13-19(14-7-3-2-4-8-14)20-22-15(11-18(26)25(20)24-13)12-27-21-23-16-9-5-6-10-17(16)28-21/h2-11,24H,12H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4893614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).