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Chemical ID: 5545740

Chemical ID:

5545740

Name [?]:

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)-ethanone

SMILES [?]:

Cc1cc(c(cc1C)C(=O)CSc2nnc(o2)c3ccccc3)C

InChi [?]:

InChI=1/C19H18N2O2S/c1-12-9-14(3)16(10-13(12)2)17(22)11-24-19-21-20-18(23-19)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,24,21,20,22,19,23,3,6,11,2,7,4,18,5,9,16,13,15,14,10,17,12/E:(5,6)(7,8)/rA:24nCCCCCCCCCOCSCNNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₂O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6202
Area:	560.453
Solvation:	-2.39116
Coulombic:	-25.3074

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	338.424
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.01
LogP (Chemaxon):	4.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value