2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C22H18BrN3O2S — CID 4222245

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Br)o1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H18BrN3O2S/c23-17-10-4-1-9-16(17)21-24-25-22(28-21)29-13-20(27)26-18-11-5-2-7-14(18)15-8-3-6-12-19(15)26/h1-2,4-5,7,9-11H,3,6,8,12-13H2
InChIKeySQLXKNUOZFEXIC-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.77
Rot. Bonds4

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 4222245) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID4222245
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Br)o1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H18BrN3O2S/c23-17-10-4-1-9-16(17)21-24-25-22(28-21)29-13-20(27)26-18-11-5-2-7-14(18)15-8-3-6-12-19(15)26/h1-2,4-5,7,9-11H,3,6,8,12-13H2
InChIKeySQLXKNUOZFEXIC-UHFFFAOYSA-N
XLogP5.77
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4534481
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3133373
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571112
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 99139286
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 25351556
2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4143209
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3882917
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418345
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 4222245) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is O=C(CSc1nnc(-c2ccccc2Br)o1)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is SQLXKNUOZFEXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c23-17-10-4-1-9-16(17)21-24-25-22(28-21)29-13-20(27)26-18-11-5-2-7-14(18)15-8-3-6-12-19(15)26/h1-2,4-5,7,9-11H,3,6,8,12-13H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 468.38 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 4222245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).