ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate

C26H22FN3O4S — CID 24720816

IUPACethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1nc(-c3cccc(F)c3)oc1C)n2Cc1ccco1
InChIInChI=1S/C26H22FN3O4S/c1-3-32-25(31)18-9-10-23-21(13-18)29-26(30(23)14-20-8-5-11-33-20)35-15-22-16(2)34-24(28-22)17-6-4-7-19(27)12-17/h4-13H,3,14-15H2,1-2H3
InChIKeySTCOQHUPANCVDT-UHFFFAOYSA-N
MW491.54 g/mol
LogP6.25
Rot. Bonds8

About ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 24720816) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID24720816
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Nameethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1nc(-c3cccc(F)c3)oc1C)n2Cc1ccco1
InChIInChI=1S/C26H22FN3O4S/c1-3-32-25(31)18-9-10-23-21(13-18)29-26(30(23)14-20-8-5-11-33-20)35-15-22-16(2)34-24(28-22)17-6-4-7-19(27)12-17/h4-13H,3,14-15H2,1-2H3
InChIKeySTCOQHUPANCVDT-UHFFFAOYSA-N
XLogP6.25
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

1-Cyclohexyl-2-(2-furyl)benzimidazole-5-carboxylic acid
CID 491108
5-Fluoro-2-(1-methylbenzimidazol-5-yl)-[1,3]oxazolo[5,4-b]pyridine
CID 71455716
1-Ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2123746
Ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 2997721
Ethyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 4409736
ethyl 1-[(furan-2-yl)methyl]-2-({[4-methoxy-3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-benzimidazole-5-carboxylate
CID 24720785
1-Cyclohexyl-2-(4,5-dimethyl-furan-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386563
1-Cyclohexyl-2-(5-ethyl-furan-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386811
3-[2-(1-Benzyl-6-methoxybenzimidazol-2-yl)sulfanyl-3-(furan-2-yl)propanoyl]-1,3-oxazolidin-2-one
CID 168284419
3-[2-(1-Benzyl-6-hydroxybenzimidazol-2-yl)sulfanyl-3-(furan-2-yl)propanoyl]-1,3-oxazolidin-2-one
CID 168292608
US20240051952, Example 66
CID 155083574
Ethyl 1-ethyl-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate (CID 24720816) is ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1nc(-c3cccc(F)c3)oc1C)n2Cc1ccco1.
What is the InChIKey of ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is STCOQHUPANCVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-3-32-25(31)18-9-10-23-21(13-18)29-26(30(23)14-20-8-5-11-33-20)35-15-22-16(2)34-24(28-22)17-6-4-7-19(27)12-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24720816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).