Chemical ID: 6278949

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)Cc3cccc4c3cccc4)C
Chemical ID:
6278949
Name [?]:
ethyl 2-[6-methyl-2-[2-(1-naphthyl)acetyl]imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)Cc3cccc4c3cccc4)C
InChi [?]:
InChI=1/C24H22N2O3S/c1-3-29-23(28)15-26-20-12-11-16(2)13-21(20)30-24(26)25-22(27)14-18-9-6-8-17-7-4-5-10-19(17)18/h4-13H,3,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,28,27,22,29,23,21,26,10,9,12,19,6,11,24,20,25,8,13,17,4,15,16,7,18,5,3,14/rA:30nCCOCOCNCCCCCCSCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22N2O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.5365
Area:592.205
Solvation:-4.26857
Coulombic:-42.4098
Bond Count [?]
All:33
Single:22
Double:11
Rotors:7
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:418.509
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.49
LogP (Chemaxon):6.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue