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

C19H13F3N6O2S — CID 135538541

IUPACN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H13F3N6O2S/c1-10(25-26-16(29)11-6-8-23-9-7-11)14-15(19(20,21)22)27-28(17(14)30)18-24-12-4-2-3-5-13(12)31-18/h2-9,27H,1H3,(H,26,29)/b25-10+
InChIKeyGGWCAUISXWJBKE-KIBLKLHPSA-N
MW446.41 g/mol
LogP3.34
Rot. Bonds4

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

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 135538541) has the molecular formula C19H13F3N6O2S and a molecular weight of 446.41 g/mol. Its IUPAC name is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
PubChem CID135538541
Molecular FormulaC19H13F3N6O2S
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H13F3N6O2S/c1-10(25-26-16(29)11-6-8-23-9-7-11)14-15(19(20,21)22)27-28(17(14)30)18-24-12-4-2-3-5-13(12)31-18/h2-9,27H,1H3,(H,26,29)/b25-10+
InChIKeyGGWCAUISXWJBKE-KIBLKLHPSA-N
XLogP3.34
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.34
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-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153
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
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 135728501
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739
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-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272
4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2870772
4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide
CID 1045527
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728208
2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 136755570

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide (CID 135538541) is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is GGWCAUISXWJBKE-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H13F3N6O2S/c1-10(25-26-16(29)11-6-8-23-9-7-11)14-15(19(20,21)22)27-28(17(14)30)18-24-12-4-2-3-5-13(12)31-18/h2-9,27H,1H3,(H,26,29)/b25-10+.
What are the key properties of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide?
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 446.41 g/mol, XLogP of 3.34, 4 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-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135538541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).