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Chemical ID: 5371150

Cc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br

Chemical ID:

5371150

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C20H15BrN4O2S2/c1-12-2-4-14(5-3-12)18-24-25-20(27-18)29-11-17(26)23-19-22-16(10-28-19)13-6-8-15(21)9-7-13/h2-10H,11H2,1H3,(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,24,28,25,27,21,14,2,23,5,26,20,15,8,18,11,29,19,17,9,10,16,12,22,13/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCNNCOSCCONCNCCSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅BrN₄O₂S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5922
Area:	673.585
Solvation:	-3.24743
Coulombic:	-42.8931

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	487.395
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.19
LogP (Chemaxon):	5.83

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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