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

C17H13N3O2S — CID 4637833

IUPAC2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cc(=O)n(-c3nc4ccccc4s3)[nH]2)cc1
InChIInChI=1S/C17H13N3O2S/c1-22-12-8-6-11(7-9-12)14-10-16(21)20(19-14)17-18-13-4-2-3-5-15(13)23-17/h2-10,19H,1H3
InChIKeyODMLHFXGSTYHIH-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.45
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 4637833) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID4637833
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cc(=O)n(-c3nc4ccccc4s3)[nH]2)cc1
InChIInChI=1S/C17H13N3O2S/c1-22-12-8-6-11(7-9-12)14-10-16(21)20(19-14)17-18-13-4-2-3-5-15(13)23-17/h2-10,19H,1H3
InChIKeyODMLHFXGSTYHIH-UHFFFAOYSA-N
XLogP3.45
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 4637833) is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2cc(=O)n(-c3nc4ccccc4s3)[nH]2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is ODMLHFXGSTYHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-22-12-8-6-11(7-9-12)14-10-16(21)20(19-14)17-18-13-4-2-3-5-15(13)23-17/h2-10,19H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 323.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 4637833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).