Chemical ID: 4952960

C[n+]1c2ccccc2sc1C=Cc3ccc(cc3)Cl
Chemical ID:
4952960
Name [?]:
2-[2-(4-chlorophenyl)vinyl]-3-methyl-benzothiazole
SMILES [?]:
C[n+]1c2ccccc2sc1C=Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H13ClNS/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,14,18,12,15,17,11,13,16,3,8,10,19,2,9/E:(6,7)(9,10)/CRV:18+1/rA:19nCN+CCCCCCSCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13ClNS+
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-16.1583
Area:449.431
Solvation:-27.3941
Coulombic:14.9652
Bond Count [?]
All:21
Single:13
Double:8
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:286.8
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:5.36
LogP (Chemaxon):1.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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