Chemical ID: 6280324

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3)OC
Chemical ID:
6280324
Name [?]:
ethyl 2-[6-methoxy-2-(3-phenylprop-2-enoylimino)benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3)OC
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-27-20(25)14-23-17-11-10-16(26-2)13-18(17)28-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,24,23,25,22,26,20,10,9,19,12,6,21,11,8,13,17,4,15,16,7,18,5,27,3,14/E:(5,6)(7,8)/rA:28nCCOCOCNCCCCCCSCNCOCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s11;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.1165
Area:578.272
Solvation:-4.3403
Coulombic:-50.6046
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:396.461
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.16
LogP (Chemaxon):4.88

Name Annotations

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Descriptor Annotations

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