methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C21H18N6O4S — CID 135728214

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)c1ccncc1
InChIInChI=1S/C21H18N6O4S/c1-12(24-25-19(29)13-7-9-22-10-8-13)18-15(11-17(28)31-2)26-27(20(18)30)21-23-14-5-3-4-6-16(14)32-21/h3-10,26H,11H2,1-2H3,(H,25,29)/b24-12+
InChIKeySFMQHMGTZINXOW-WYMPLXKRSA-N
MW450.48 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728214) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728214
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)c1ccncc1
InChIInChI=1S/C21H18N6O4S/c1-12(24-25-19(29)13-7-9-22-10-8-13)18-15(11-17(28)31-2)26-27(20(18)30)21-23-14-5-3-4-6-16(14)32-21/h3-10,26H,11H2,1-2H3,(H,25,29)/b24-12+
InChIKeySFMQHMGTZINXOW-WYMPLXKRSA-N
XLogP2.04
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728208
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 135538541
methyl 2-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414944
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-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687866
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135643678
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 135728501
methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 136754798
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728294
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135644555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of 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) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)c1ccncc1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is SFMQHMGTZINXOW-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-12(24-25-19(29)13-7-9-22-10-8-13)18-15(11-17(28)31-2)26-27(20(18)30)21-23-14-5-3-4-6-16(14)32-21/h3-10,26H,11H2,1-2H3,(H,25,29)/b24-12+.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 450.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).