ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6267162

Chemical ID:

6267162

Name [?]:

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

SMILES [?]:

CCn1c2c(cccc2sc1=NC(=O)C)OCC

InChi [?]:

InChI=1/C13H16N2O2S/c1-4-15-12-10(17-5-2)7-6-8-11(12)18-13(15)14-9(3)16/h6-8H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,15,2,17,7,6,8,13,5,9,4,11,12,3,14,16,10/rA:18nCCNCCCCCCSCNCOCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s5;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.88181
Area:	422.739
Solvation:	-2.68668
Coulombic:	-29.8907

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.344
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.89
LogP (Chemaxon):	3.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value