(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one

C16H12BrN3O2S — CID 40761676

IUPAC(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1ccc(Br)cc1)n1nc(-c2cccnc2)oc1=S
InChIInChI=1S/C16H12BrN3O2S/c1-10(14(21)11-4-6-13(17)7-5-11)20-16(23)22-15(19-20)12-3-2-8-18-9-12/h2-10H,1H3/t10-/m1/s1
InChIKeyCIGTVNGFARQSEX-SNVBAGLBSA-N
MW390.26 g/mol
LogP4.47
Rot. Bonds4

About (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one

(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one (PubChem CID 40761676) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
PubChem CID40761676
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1ccc(Br)cc1)n1nc(-c2cccnc2)oc1=S
InChIInChI=1S/C16H12BrN3O2S/c1-10(14(21)11-4-6-13(17)7-5-11)20-16(23)22-15(19-20)12-3-2-8-18-9-12/h2-10H,1H3/t10-/m1/s1
InChIKeyCIGTVNGFARQSEX-SNVBAGLBSA-N
XLogP4.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
CID 40746752
(2R)-1-(4-ethoxyphenyl)-2-(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
CID 40725686
N'-(4-bromobenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858311
4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
CID 70546389
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one
CID 166283493
3-bromo-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 5103347
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
1-(4-bromophenyl)-2-(4-chloropyrazol-1-yl)propan-1-one
CID 54909777
2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 114265866
N-(4-bromo-2-fluorophenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propanamide
CID 121100920

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one?
The IUPAC name of (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one (CID 40761676) is (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one?
The canonical SMILES for (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one is C[C@H](C(=O)c1ccc(Br)cc1)n1nc(-c2cccnc2)oc1=S.
What is the InChIKey of (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one?
The InChIKey is CIGTVNGFARQSEX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c1-10(14(21)11-4-6-13(17)7-5-11)20-16(23)22-15(19-20)12-3-2-8-18-9-12/h2-10H,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one?
(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one has a molecular weight of 390.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one is sourced from PubChem (CID 40761676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).