2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C17H12FN3O3S — CID 47088715

IUPAC2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C17H12FN3O3S/c18-12-4-3-5-14(10-12)20-9-8-13(19-20)11-21-17(22)15-6-1-2-7-16(15)25(21,23)24/h1-10H,11H2
InChIKeyBZUZFBDCSSDPSK-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.36
Rot. Bonds3

About 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 47088715) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID47088715
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C17H12FN3O3S/c18-12-4-3-5-14(10-12)20-9-8-13(19-20)11-21-17(22)15-6-1-2-7-16(15)25(21,23)24/h1-10H,11H2
InChIKeyBZUZFBDCSSDPSK-UHFFFAOYSA-N
XLogP2.36
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazolyl benzenesulfonamide derivative, 7a
CID 57411990
N'-(benzenesulfonyl)-2-fluoro-5-(4-methylpyrazol-1-yl)benzohydrazide
CID 124132137
N-[[4-[[(2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 130431497
N-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 130431517
N'-(2-fluorophenyl)sulfonyl-3-methyl-5-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298536
N'-(benzenesulfonyl)-2-fluoro-5-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298537
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298542
N'-(benzenesulfonyl)-3-fluoro-5-(4-methylpyrazol-1-yl)benzohydrazide
CID 135298571
N'-(2-fluorophenyl)sulfonyl-3-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298585
N'-(2-fluorophenyl)sulfonyl-3-pyrazol-1-ylbenzohydrazide
CID 135298595
N'-(benzenesulfonyl)-3-fluoro-5-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298598
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(5-methylpyrazol-1-yl)benzohydrazide
CID 135298607

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 47088715) is 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BZUZFBDCSSDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-12-4-3-5-14(10-12)20-9-8-13(19-20)11-21-17(22)15-6-1-2-7-16(15)25(21,23)24/h1-10H,11H2.
What are the key properties of 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 357.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 47088715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).