2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone

C16H10BrClN2O2S — CID 4638748

IUPAC2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nc(-c2cccc(Br)c2)oc1=S)c1ccc(Cl)cc1
InChIInChI=1S/C16H10BrClN2O2S/c17-12-3-1-2-11(8-12)15-19-20(16(23)22-15)9-14(21)10-4-6-13(18)7-5-10/h1-8H,9H2
InChIKeyTVPVTDMIOUDVRW-UHFFFAOYSA-N
MW409.69 g/mol
LogP5.17
Rot. Bonds4

About 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone

2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 4638748) has the molecular formula C16H10BrClN2O2S and a molecular weight of 409.69 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone
PubChem CID4638748
Molecular FormulaC16H10BrClN2O2S
Molecular Weight409.69 g/mol
Exact Mass407.93
IUPAC Name2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nc(-c2cccc(Br)c2)oc1=S)c1ccc(Cl)cc1
InChIInChI=1S/C16H10BrClN2O2S/c17-12-3-1-2-11(8-12)15-19-20(16(23)22-15)9-14(21)10-4-6-13(18)7-5-10/h1-8H,9H2
InChIKeyTVPVTDMIOUDVRW-UHFFFAOYSA-N
XLogP5.17
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 9243716
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
CID 126181085
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 50874874
1-bromo-3-[4-(4-chlorophenyl)phenyl]benzene
CID 71132921
2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
CID 178069287
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone (CID 4638748) is 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone is O=C(Cn1nc(-c2cccc(Br)c2)oc1=S)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is TVPVTDMIOUDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O2S/c17-12-3-1-2-11(8-12)15-19-20(16(23)22-15)9-14(21)10-4-6-13(18)7-5-10/h1-8H,9H2.
What are the key properties of 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone?
2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 409.69 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 4638748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).