3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole

C20H19N3OS — CID 4135800

IUPAC3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc32)c1
InChIInChI=1S/C20H19N3OS/c1-13-7-6-8-16(11-13)23-19-10-5-4-9-18(19)21-20(23)25-12-17-14(2)22-24-15(17)3/h4-11H,12H2,1-3H3
InChIKeyDMFNOGBJDDIKME-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.23
Rot. Bonds4

About 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 4135800) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID4135800
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc32)c1
InChIInChI=1S/C20H19N3OS/c1-13-7-6-8-16(11-13)23-19-10-5-4-9-18(19)21-20(23)25-12-17-14(2)22-24-15(17)3/h4-11H,12H2,1-3H3
InChIKeyDMFNOGBJDDIKME-UHFFFAOYSA-N
XLogP5.23
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole (CID 4135800) is 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole is Cc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc32)c1.
What is the InChIKey of 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is DMFNOGBJDDIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-7-6-8-16(11-13)23-19-10-5-4-9-18(19)21-20(23)25-12-17-14(2)22-24-15(17)3/h4-11H,12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 349.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 4135800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).