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Chemical ID: 5365061

COc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br

Chemical ID:

5365061

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C20H15BrN4O3S2/c1-27-15-8-4-13(5-9-15)18-24-25-20(28-18)30-11-17(26)23-19-22-16(10-29-19)12-2-6-14(21)7-3-12/h2-10H,11H2,1H3,(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,25,29,5,7,26,28,4,8,22,15,24,6,27,3,21,16,9,19,12,30,20,18,10,11,17,2,13,23,14/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCOCCCCCCCNNCOSCCONCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅BrN₄O₃S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6625
Area:	692.595
Solvation:	-4.65239
Coulombic:	-49.1067

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	503.394
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.67
LogP (Chemaxon):	5.11

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