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Chemical ID: 5381553

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4cccc(c4)Br

Chemical ID:

5381553

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4cccc(c4)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,24,26,3,7,4,6,28,9,16,2,5,23,27,8,14,21,11,18,29,12,13,20,19,15,22,10,17/E:(5,6)(7,8)/rA:29nCCCCCCCCCSCNNCOCSCNNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.5801
Area:	674.756
Solvation:	-3.28875
Coulombic:	-42.7756

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