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

C22H16N4O2S — CID 5106871

IUPAC2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2ccco2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N4O2S/c27-21-17(14-23-13-16-9-6-12-28-16)20(15-7-2-1-3-8-15)25-26(21)22-24-18-10-4-5-11-19(18)29-22/h1-12,14,25H,13H2/b23-14+
InChIKeyYTRSIPVTNKCQKA-OEAKJJBVSA-N
MW400.46 g/mol
LogP4.65
Rot. Bonds5

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

2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 5106871) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID5106871
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2ccco2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N4O2S/c27-21-17(14-23-13-16-9-6-12-28-16)20(15-7-2-1-3-8-15)25-26(21)22-24-18-10-4-5-11-19(18)29-22/h1-12,14,25H,13H2/b23-14+
InChIKeyYTRSIPVTNKCQKA-OEAKJJBVSA-N
XLogP4.65
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one (CID 5106871) is 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one is O=c1c(/C=N/Cc2ccco2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is YTRSIPVTNKCQKA-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-21-17(14-23-13-16-9-6-12-28-16)20(15-7-2-1-3-8-15)25-26(21)22-24-18-10-4-5-11-19(18)29-22/h1-12,14,25H,13H2/b23-14+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 400.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 5106871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).