5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one

C20H22F3N3O4S — CID 145025891

IUPAC5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one
SMILESCOCCSNc1cc2c(cc1Oc1cccc(OCC(F)(F)F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22F3N3O4S/c1-25-16-10-15(24-31-8-7-28-3)18(11-17(16)26(2)19(25)27)30-14-6-4-5-13(9-14)29-12-20(21,22)23/h4-6,9-11,24H,7-8,12H2,1-3H3
InChIKeyJHXINPHRVRDOIQ-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.32
Rot. Bonds9

About 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one

5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one (PubChem CID 145025891) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one
PubChem CID145025891
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one
SMILESCOCCSNc1cc2c(cc1Oc1cccc(OCC(F)(F)F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22F3N3O4S/c1-25-16-10-15(24-31-8-7-28-3)18(11-17(16)26(2)19(25)27)30-14-6-4-5-13(9-14)29-12-20(21,22)23/h4-6,9-11,24H,7-8,12H2,1-3H3
InChIKeyJHXINPHRVRDOIQ-UHFFFAOYSA-N
XLogP4.32
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one?
The IUPAC name of 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one (CID 145025891) is 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one.
What is the SMILES notation for 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one?
The canonical SMILES for 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one is COCCSNc1cc2c(cc1Oc1cccc(OCC(F)(F)F)c1)n(C)c(=O)n2C.
What is the InChIKey of 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one?
The InChIKey is JHXINPHRVRDOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-25-16-10-15(24-31-8-7-28-3)18(11-17(16)26(2)19(25)27)30-14-6-4-5-13(9-14)29-12-20(21,22)23/h4-6,9-11,24H,7-8,12H2,1-3H3.
What are the key properties of 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one?
5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one has a molecular weight of 457.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanylamino)-1,3-dimethyl-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-2-one is sourced from PubChem (CID 145025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).