N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide

C24H18N6O2S — CID 135728501

IUPACN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C24H18N6O2S/c1-15(27-28-22(31)17-10-7-13-25-14-17)20-21(16-8-3-2-4-9-16)29-30(23(20)32)24-26-18-11-5-6-12-19(18)33-24/h2-14,29H,1H3,(H,28,31)/b27-15+
InChIKeySNVXCTMGCDKQOQ-JFLMPSFJSA-N
MW454.52 g/mol
LogP3.99
Rot. Bonds5

About N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide (PubChem CID 135728501) has the molecular formula C24H18N6O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide
PubChem CID135728501
Molecular FormulaC24H18N6O2S
Molecular Weight454.52 g/mol
Exact Mass454.12
IUPAC NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C24H18N6O2S/c1-15(27-28-22(31)17-10-7-13-25-14-17)20-21(16-8-3-2-4-9-16)29-30(23(20)32)24-26-18-11-5-6-12-19(18)33-24/h2-14,29H,1H3,(H,28,31)/b27-15+
InChIKeySNVXCTMGCDKQOQ-JFLMPSFJSA-N
XLogP3.99
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 135728480
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 135538541
2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 4300135
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728214
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135624561
methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687761
2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728546
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728447
2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135629002

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide (CID 135728501) is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide is C/C(=N\NC(=O)c1cccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide?
The InChIKey is SNVXCTMGCDKQOQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H18N6O2S/c1-15(27-28-22(31)17-10-7-13-25-14-17)20-21(16-8-3-2-4-9-16)29-30(23(20)32)24-26-18-11-5-6-12-19(18)33-24/h2-14,29H,1H3,(H,28,31)/b27-15+.
What are the key properties of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide?
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135728501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).