ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7324724

Chemical ID:

7324724

Name [?]:

1-(2,5-dimethylphenyl)-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

SMILES [?]:

Cc1ccc(cc1)c2nnc(o2)SCC(=O)c3cc(ccc3C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,24,23,20,3,7,21,4,6,18,14,2,19,22,5,17,15,8,11,9,10,16,12,13/E:(5,6)(8,9)/rA:24nCCCCCCCCNNCOSCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₂O₂S
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7496
Area:	565.134
Solvation:	-2.37874
Coulombic:	-25.3017

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value