2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one

C17H13N3OS — CID 25097316

IUPAC2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H13N3OS/c1-11-15(12-7-3-2-4-8-12)16(21)20(19-11)17-18-13-9-5-6-10-14(13)22-17/h2-10,19H,1H3
InChIKeyGEJOROXXJFSGRX-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.75
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one (PubChem CID 25097316) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
PubChem CID25097316
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H13N3OS/c1-11-15(12-7-3-2-4-8-12)16(21)20(19-11)17-18-13-9-5-6-10-14(13)22-17/h2-10,19H,1H3
InChIKeyGEJOROXXJFSGRX-UHFFFAOYSA-N
XLogP3.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.75
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-methyl-4-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one (CID 25097316) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
The InChIKey is GEJOROXXJFSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-11-15(12-7-3-2-4-8-12)16(21)20(19-11)17-18-13-9-5-6-10-14(13)22-17/h2-10,19H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one has a molecular weight of 307.38 g/mol, XLogP of 3.75, 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-methyl-4-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 25097316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).