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Chemical ID: 4868536

Chemical ID:

4868536

Name [?]:

N'-(6-bromobenzothiazol-2-yl)-N-butyl-butanediamide

SMILES [?]:

CCCCNC(=O)CCC(=O)Nc1nc2ccc(cc2s1)Br

InChi [?]:

InChI=1/C15H18BrN3O2S/c1-2-3-8-17-13(20)6-7-14(21)19-15-18-11-5-4-10(16)9-12(11)22-15/h4-5,9H,2-3,6-8H2,1H3,(H,17,20)(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,3,17,16,8,9,4,19,18,15,20,6,10,13,22,5,14,12,7,11,21/rA:22nCCCCNCOCCCONCNCCCCCCSBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈BrN₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9977
Area:	571.737
Solvation:	-3.29577
Coulombic:	-45.6595

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	384.292
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.49
LogP (Chemaxon):	3.58

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