Chemical ID: 5768712

CC(CCC=C(C)C)CCOC(=O)CCC(=O)Nc1nc2ccccc2s1
Chemical ID:
5768712
Name [?]:
3,7-dimethyloct-6-enyl 4-benzothiazol-2-ylamino-4-oxo-butanoate
SMILES [?]:
CC(CCC=C(C)C)CCOC(=O)CCC(=O)Nc1nc2ccccc2s1
InChi [?]:
InChI=1/C21H28N2O3S/c1-15(2)7-6-8-16(3)13-14-26-20(25)12-11-19(24)23-21-22-17-9-4-5-10-18(17)27-21/h4-5,7,9-10,16H,6,8,11-14H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:7,8,1,23,24,4,5,3,22,25,15,14,9,10,6,2,21,26,16,12,19,20,18,17,13,11,27/E:(1,2)/rA:27cCCCCCCCCCCOCOCCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;s6;s2;s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;s21;d22;s23;d24;d21s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:13.2793
Area:672.774
Solvation:-3.54005
Coulombic:-45.4057
Bond Count [?]
All:28
Single:21
Double:7
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:388.525
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.66
LogP (Chemaxon):5.25

Name Annotations

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Descriptor Annotations

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