methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

C17H14F3N5O3S — CID 170365323

IUPACmethyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(/C(N)=N/O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C17H14F3N5O3S/c1-25-12-6-3-8(29-17(18,19)20)7-11(12)23-15(25)13-9(16(26)28-2)4-5-10(22-13)14(21)24-27/h3-7,27H,1-2H3,(H2,21,24)
InChIKeyHAAAQASGJFRZOE-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.13
Rot. Bonds4

About methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 170365323) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID170365323
Molecular FormulaC17H14F3N5O3S
Molecular Weight425.39 g/mol
Exact Mass425.08
IUPAC Namemethyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(/C(N)=N/O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C17H14F3N5O3S/c1-25-12-6-3-8(29-17(18,19)20)7-11(12)23-15(25)13-9(16(26)28-2)4-5-10(22-13)14(21)24-27/h3-7,27H,1-2H3,(H2,21,24)
InChIKeyHAAAQASGJFRZOE-UHFFFAOYSA-N
XLogP3.13
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 2-methylsulfonyl-4-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
CID 172453513
5-(2-Fluoro-4-methylsulfanyl-phenylamino)-imidazo[1,5-a]pyridine-6-carboxylic acid methyl ester
CID 59140141
Methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
CID 144680989
methyl 7-methylsulfanyl-1-propan-2-yl-2-[[(Z)-[(Z)-4,4,4-trifluoro-3-(methylideneamino)but-2-enylidene]amino]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
CID 145640012
methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 163275970
5-Ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid
CID 163275973
Methyl 6-cyano-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 163275975
methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 163275979
6-Methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
CID 163275980
6-Ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
CID 163275981
ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 163275983
Ethyl 6-bromo-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 163276001

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 170365323) is methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(/C(N)=N/O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C.
What is the InChIKey of methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is HAAAQASGJFRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c1-25-12-6-3-8(29-17(18,19)20)7-11(12)23-15(25)13-9(16(26)28-2)4-5-10(22-13)14(21)24-27/h3-7,27H,1-2H3,(H2,21,24).
What are the key properties of methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 425.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 170365323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).