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Chemical ID: 6274396

Chemical ID:

6274396

Name [?]:

N-(3-allyl-6-bromo-benzothiazol-2-ylidene)pentanamide

SMILES [?]:

CCCCC(=O)N=c1n(c2ccc(cc2s1)Br)CC=C

InChi [?]:

InChI=1/C15H17BrN2OS/c1-3-5-6-14(19)17-15-18(9-4-2)12-8-7-11(16)10-13(12)20-15/h4,7-8,10H,2-3,5-6,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,2,19,3,4,12,11,18,14,13,10,15,5,8,17,7,9,6,16/rA:20nCCCCCONCNCCCCCCSBrCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s9;s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇BrN₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6891
Area:	496.796
Solvation:	-1.73082
Coulombic:	-25.0938

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	353.278
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.94
LogP (Chemaxon):	5.84

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