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Chemical ID: 6267219

Chemical ID:

6267219

Name [?]:

N-(4-ethoxy-3-ethyl-benzothiazol-2-ylidene)pentanamide

SMILES [?]:

CCCCC(=O)N=c1n(c2c(cccc2s1)OCC)CC

InChi [?]:

InChI=1/C16H22N2O2S/c1-4-7-11-14(19)17-16-18(5-2)15-12(20-6-3)9-8-10-13(15)21-16/h8-10H,4-7,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,2,20,18,3,13,12,14,4,11,15,5,10,8,7,9,6,17,16/rA:21nCCCCCONCNCCCCCCSOCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;s10;d11;s12;d13;d10s14;s8s15;s11;s17;s18;s9;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86815
Area:	497.297
Solvation:	-2.56427
Coulombic:	-31.293

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	306.424
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.28
LogP (Chemaxon):	4.74

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