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

C22H22N4OS — CID 135624561

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H22N4OS/c1-3-4-14-23-15(2)19-20(16-10-6-5-7-11-16)25-26(21(19)27)22-24-17-12-8-9-13-18(17)28-22/h5-13,25H,3-4,14H2,1-2H3/b23-15+
InChIKeyCWUHQLOIGOYTOW-HZHRSRAPSA-N
MW390.51 g/mol
LogP5.05
Rot. Bonds6

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

2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135624561) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID135624561
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H22N4OS/c1-3-4-14-23-15(2)19-20(16-10-6-5-7-11-16)25-26(21(19)27)22-24-17-12-8-9-13-18(17)28-22/h5-13,25H,3-4,14H2,1-2H3/b23-15+
InChIKeyCWUHQLOIGOYTOW-HZHRSRAPSA-N
XLogP5.05
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (CID 135624561) is 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is CCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is CWUHQLOIGOYTOW-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-3-4-14-23-15(2)19-20(16-10-6-5-7-11-16)25-26(21(19)27)22-24-17-12-8-9-13-18(17)28-22/h5-13,25H,3-4,14H2,1-2H3/b23-15+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 390.51 g/mol, XLogP of 5.05, 6 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-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135624561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).