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

C21H20N4OS — CID 2843700

IUPAC2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H20N4OS/c1-3-13-22-14(2)18-19(15-9-5-4-6-10-15)24-25(20(18)26)21-23-16-11-7-8-12-17(16)27-21/h4-12,24H,3,13H2,1-2H3/b22-14+
InChIKeyKJZUNDGLSQXCFA-HYARGMPZSA-N
MW376.49 g/mol
LogP4.66
Rot. Bonds5

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

2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 2843700) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID2843700
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H20N4OS/c1-3-13-22-14(2)18-19(15-9-5-4-6-10-15)24-25(20(18)26)21-23-16-11-7-8-12-17(16)27-21/h4-12,24H,3,13H2,1-2H3/b22-14+
InChIKeyKJZUNDGLSQXCFA-HYARGMPZSA-N
XLogP4.66
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (CID 2843700) is 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is CCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is KJZUNDGLSQXCFA-HYARGMPZSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-3-13-22-14(2)18-19(15-9-5-4-6-10-15)24-25(20(18)26)21-23-16-11-7-8-12-17(16)27-21/h4-12,24H,3,13H2,1-2H3/b22-14+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 376.49 g/mol, XLogP of 4.66, 5 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)-4-(C-methyl-N-propylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2843700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).