Chemical ID: 6275965

CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC#C
Chemical ID:
6275965
Name [?]:
3-butoxy-N-(6-chloro-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC#C
InChi [?]:
InChI=1/C21H19ClN2O2S/c1-3-5-12-26-17-8-6-7-15(13-17)20(25)23-21-24(11-4-2)18-10-9-16(22)14-19(18)27-21/h2,6-10,13-14H,3,5,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,3,8,9,7,19,18,25,4,11,21,10,20,6,17,22,12,15,24,14,16,13,5,23/rA:27nCCCCOCCCCCCCONCNCCCCCCSClCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s16;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClN2O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.1119
Area:621.058
Solvation:-3.41456
Coulombic:-34.9996
Bond Count [?]
All:29
Single:20
Double:8
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:398.907
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.0
LogP (Chemaxon):6.37

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Descriptor Annotations

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