methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

C19H17F3N4O3S — CID 163275970

IUPACmethyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C/c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C19H17F3N4O3S/c1-4-29-23-10-11-5-7-13(18(27)28-3)16(24-11)17-25-14-9-12(30-19(20,21)22)6-8-15(14)26(17)2/h5-10H,4H2,1-3H3/b23-10+
InChIKeyCKGWCBCSZFCBDA-AUEPDCJTSA-N
MW438.43 g/mol
LogP4.40
Rot. Bonds6

About methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 163275970) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID163275970
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Namemethyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C/c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C19H17F3N4O3S/c1-4-29-23-10-11-5-7-13(18(27)28-3)16(24-11)17-25-14-9-12(30-19(20,21)22)6-8-15(14)26(17)2/h5-10H,4H2,1-3H3/b23-10+
InChIKeyCKGWCBCSZFCBDA-AUEPDCJTSA-N
XLogP4.40
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 163275970) is methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is CCO/N=C/c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is CKGWCBCSZFCBDA-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-4-29-23-10-11-5-7-13(18(27)28-3)16(24-11)17-25-14-9-12(30-19(20,21)22)6-8-15(14)26(17)2/h5-10H,4H2,1-3H3/b23-10+.
What are the key properties of methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 438.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-ethoxyiminomethyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).