1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C24H19FN2O2S — CID 3717605

IUPAC1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2c(SCc3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C24H19FN2O2S/c1-29-20-13-8-17(9-14-20)10-15-23(28)27-22-5-3-2-4-21(22)26-24(27)30-16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3
InChIKeyGHLOUTOGWIWXAD-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.83
Rot. Bonds6

About 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 3717605) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID3717605
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2c(SCc3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C24H19FN2O2S/c1-29-20-13-8-17(9-14-20)10-15-23(28)27-22-5-3-2-4-21(22)26-24(27)30-16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3
InChIKeyGHLOUTOGWIWXAD-UHFFFAOYSA-N
XLogP5.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
CID 3591138
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648
5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5198879
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
CID 4228084
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 42277366
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 3717605) is 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)n2c(SCc3ccc(F)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GHLOUTOGWIWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-29-20-13-8-17(9-14-20)10-15-23(28)27-22-5-3-2-4-21(22)26-24(27)30-16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3.
What are the key properties of 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3717605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).