4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C27H21F3N2O2S — CID 3582307

IUPAC4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C27H21F3N2O2S/c1-16-8-10-21-19(12-24(33)34-25(21)17(16)2)15-35-26-31-22-13-20(27(28,29)30)9-11-23(22)32(26)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyHDVLRNULRQEOFV-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.12
Rot. Bonds5

About 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 3582307) has the molecular formula C27H21F3N2O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID3582307
Molecular FormulaC27H21F3N2O2S
Molecular Weight494.54 g/mol
Exact Mass494.13
IUPAC Name4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C27H21F3N2O2S/c1-16-8-10-21-19(12-24(33)34-25(21)17(16)2)15-35-26-31-22-13-20(27(28,29)30)9-11-23(22)32(26)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyHDVLRNULRQEOFV-UHFFFAOYSA-N
XLogP7.12
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 26434941
1-[2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylethyl]pyrrolidin-2-one
CID 112821836
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 4215353
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 4033074
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4815297
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 3582307) is 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is HDVLRNULRQEOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2S/c1-16-8-10-21-19(12-24(33)34-25(21)17(16)2)15-35-26-31-22-13-20(27(28,29)30)9-11-23(22)32(26)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 494.54 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3582307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).