1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C25H18Cl2N4O2S — CID 164577047

IUPAC1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc2nc(-c3ccc(-c4nnc(SCC(=O)c5ccc(Cl)cc5Cl)o4)cc3)[nH]c2cc1C
InChIInChI=1S/C25H18Cl2N4O2S/c1-13-9-20-21(10-14(13)2)29-23(28-20)15-3-5-16(6-4-15)24-30-31-25(33-24)34-12-22(32)18-8-7-17(26)11-19(18)27/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyAVNFVYYQNGVGOL-UHFFFAOYSA-N
MW509.42 g/mol
LogP7.18
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 164577047) has the molecular formula C25H18Cl2N4O2S and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID164577047
Molecular FormulaC25H18Cl2N4O2S
Molecular Weight509.42 g/mol
Exact Mass508.05
IUPAC Name1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc2nc(-c3ccc(-c4nnc(SCC(=O)c5ccc(Cl)cc5Cl)o4)cc3)[nH]c2cc1C
InChIInChI=1S/C25H18Cl2N4O2S/c1-13-9-20-21(10-14(13)2)29-23(28-20)15-3-5-16(6-4-15)24-30-31-25(33-24)34-12-22(32)18-8-7-17(26)11-19(18)27/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyAVNFVYYQNGVGOL-UHFFFAOYSA-N
XLogP7.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 172643805
2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 172640647
2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 172640662
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 139210793
N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 171035802
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31065717
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 3909064
2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 171035799
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31123126
N-(5-chloro-2-methylphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5021341

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 164577047) is 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc2nc(-c3ccc(-c4nnc(SCC(=O)c5ccc(Cl)cc5Cl)o4)cc3)[nH]c2cc1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is AVNFVYYQNGVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2S/c1-13-9-20-21(10-14(13)2)29-23(28-20)15-3-5-16(6-4-15)24-30-31-25(33-24)34-12-22(32)18-8-7-17(26)11-19(18)27/h3-11H,12H2,1-2H3,(H,28,29).
What are the key properties of 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 509.42 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[[5-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 164577047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).