ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5342509

Chemical ID:

5342509

Name [?]:

N-(4-methylthiazol-2-yl)-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)C

InChi [?]:

InChI=1/C15H14N4O2S2/c1-9-3-5-11(6-4-9)13-18-19-15(21-13)23-8-12(20)17-14-16-10(2)7-22-14/h3-7H,8H2,1-2H3,(H,16,17,20)

InChi Info:

AuxInfo=1/1/N:1,23,3,7,4,6,21,14,2,20,5,15,8,18,11,19,17,9,10,16,12,22,13/E:(3,4)(5,6)/rA:23nCCCCCCCCNNCOSCCONCNCCSC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₄O₂S₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8959
Area:	559.466
Solvation:	-3.09078
Coulombic:	-40.7721

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	346.429
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.68
LogP (Chemaxon):	3.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value