2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one

C16H11N3OS — CID 654318

IUPAC2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C16H11N3OS/c20-15-10-13(11-6-2-1-3-7-11)18-19(15)16-17-12-8-4-5-9-14(12)21-16/h1-10,18H
InChIKeyUSKNSFTWIPDZFI-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.44
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 654318) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
PubChem CID654318
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C16H11N3OS/c20-15-10-13(11-6-2-1-3-7-11)18-19(15)16-17-12-8-4-5-9-14(12)21-16/h1-10,18H
InChIKeyUSKNSFTWIPDZFI-UHFFFAOYSA-N
XLogP3.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (CID 654318) is 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is USKNSFTWIPDZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c20-15-10-13(11-6-2-1-3-7-11)18-19(15)16-17-12-8-4-5-9-14(12)21-16/h1-10,18H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 293.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 654318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).