6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide

C19H18F3N3O3S2 — CID 142513317

IUPAC6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
SMILESCCSc1cc2c(cc1C(=O)Nc1cc(SC(F)(F)F)ccc1O)n(C)c(=O)n2C
InChIInChI=1S/C19H18F3N3O3S2/c1-4-29-16-9-14-13(24(2)18(28)25(14)3)8-11(16)17(27)23-12-7-10(5-6-15(12)26)30-19(20,21)22/h5-9,26H,4H2,1-3H3,(H,23,27)
InChIKeyPVFZUWWMOOSTNZ-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.56
Rot. Bonds5

About 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide

6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide (PubChem CID 142513317) has the molecular formula C19H18F3N3O3S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
PubChem CID142513317
Molecular FormulaC19H18F3N3O3S2
Molecular Weight457.50 g/mol
Exact Mass457.07
IUPAC Name6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
SMILESCCSc1cc2c(cc1C(=O)Nc1cc(SC(F)(F)F)ccc1O)n(C)c(=O)n2C
InChIInChI=1S/C19H18F3N3O3S2/c1-4-29-16-9-14-13(24(2)18(28)25(14)3)8-11(16)17(27)23-12-7-10(5-6-15(12)26)30-19(20,21)22/h5-9,26H,4H2,1-3H3,(H,23,27)
InChIKeyPVFZUWWMOOSTNZ-UHFFFAOYSA-N
XLogP4.56
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide (CID 142513317) is 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide is CCSc1cc2c(cc1C(=O)Nc1cc(SC(F)(F)F)ccc1O)n(C)c(=O)n2C.
What is the InChIKey of 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide?
The InChIKey is PVFZUWWMOOSTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S2/c1-4-29-16-9-14-13(24(2)18(28)25(14)3)8-11(16)17(27)23-12-7-10(5-6-15(12)26)30-19(20,21)22/h5-9,26H,4H2,1-3H3,(H,23,27).
What are the key properties of 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide?
6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 142513317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).