2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one

C17H12FN3OS — CID 25097320

IUPAC2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccc(F)cc3s2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H12FN3OS/c1-10-15(11-5-3-2-4-6-11)16(22)21(20-10)17-19-13-8-7-12(18)9-14(13)23-17/h2-9,20H,1H3
InChIKeyPBYCPTODWNPBCX-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.89
Rot. Bonds2

About 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one

2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one (PubChem CID 25097320) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
PubChem CID25097320
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccc(F)cc3s2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H12FN3OS/c1-10-15(11-5-3-2-4-6-11)16(22)21(20-10)17-19-13-8-7-12(18)9-14(13)23-17/h2-9,20H,1H3
InChIKeyPBYCPTODWNPBCX-UHFFFAOYSA-N
XLogP3.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one (CID 25097320) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc3ccc(F)cc3s2)c(=O)c1-c1ccccc1.
What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
The InChIKey is PBYCPTODWNPBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c1-10-15(11-5-3-2-4-6-11)16(22)21(20-10)17-19-13-8-7-12(18)9-14(13)23-17/h2-9,20H,1H3.
What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one?
2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one has a molecular weight of 325.37 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 25097320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).