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Chemical ID: 6216020

Chemical ID:

6216020

Name [?]:

4-bromo-N-(4,6-dimethylbenzothiazol-2-yl)-benzamide

SMILES [?]:

Cc1cc(c2c(c1)sc(n2)NC(=O)c3ccc(cc3)Br)C

InChi [?]:

InChI=1/C16H13BrN2OS/c1-9-7-10(2)14-13(8-9)21-16(18-14)19-15(20)11-3-5-12(17)6-4-11/h3-8H,1-2H3,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,21,15,19,16,18,3,7,2,4,14,17,6,5,12,9,20,10,11,13,8/E:(3,4)(5,6)/rA:21nCCCCCCCSCNNCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃BrN₂OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6382
Area:	502.003
Solvation:	-1.91192
Coulombic:	-29.2758

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	361.257
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.36
LogP (Chemaxon):	5.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value