2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C18H15N3OS2 — CID 2949899

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1N=CCC1c1ccccc1
InChIInChI=1S/C18H15N3OS2/c22-17(12-23-18-20-14-8-4-5-9-16(14)24-18)21-15(10-11-19-21)13-6-2-1-3-7-13/h1-9,11,15H,10,12H2
InChIKeyOAEXTJJNNIMJEI-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.35
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 2949899) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID2949899
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1N=CCC1c1ccccc1
InChIInChI=1S/C18H15N3OS2/c22-17(12-23-18-20-14-8-4-5-9-16(14)24-18)21-15(10-11-19-21)13-6-2-1-3-7-13/h1-9,11,15H,10,12H2
InChIKeyOAEXTJJNNIMJEI-UHFFFAOYSA-N
XLogP4.35
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 2949899) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1N=CCC1c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is OAEXTJJNNIMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c22-17(12-23-18-20-14-8-4-5-9-16(14)24-18)21-15(10-11-19-21)13-6-2-1-3-7-13/h1-9,11,15H,10,12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 2949899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).