2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone

C14H15N3O2S2 — CID 726967

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSc2nc3ccccc3s2)[C@](C)(O)C1
InChIInChI=1S/C14H15N3O2S2/c1-9-7-14(2,19)17(16-9)12(18)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-6,19H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyVYVNFXRQAHYKGV-CQSZACIVSA-N
MW321.43 g/mol
LogP2.71
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone (PubChem CID 726967) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone
PubChem CID726967
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSc2nc3ccccc3s2)[C@](C)(O)C1
InChIInChI=1S/C14H15N3O2S2/c1-9-7-14(2,19)17(16-9)12(18)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-6,19H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyVYVNFXRQAHYKGV-CQSZACIVSA-N
XLogP2.71
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7849336
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7865383
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114630967
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
CID 2918857

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone (CID 726967) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)CSc2nc3ccccc3s2)[C@](C)(O)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is VYVNFXRQAHYKGV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9-7-14(2,19)17(16-9)12(18)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-6,19H,7-8H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 321.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 726967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).