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Chemical ID: 6273736

Chemical ID:

6273736

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C16H20N2OS/c1-4-6-7-15(19)17-16-18(10-5-2)13-9-8-12(3)11-14(13)20-16/h5,8-9,11H,2,4,6-7,10H2,1,3H3

InChi Info:

AuxInfo=1/0/N:1,20,17,2,19,3,4,12,11,18,14,13,10,15,5,8,7,9,6,16/rA:20nCCCCCONCNCCCCCCSCCCC/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:	C₁₆H₂₀N₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4547
Area:	488.936
Solvation:	-1.76871
Coulombic:	-25.2919

Bond Count [?]

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

Chemical Properties

Molecular Weight:	288.409
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.58
LogP (Chemaxon):	5.52

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