Chemical ID: 6284595

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)OCC)C(=O)OCC
Chemical ID:
6284595
Name [?]:
ethyl 2-(4-ethoxybenzoyl)imino-3-ethyl-benzothiazole-6-carboxylate
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)OCC)C(=O)OCC
InChi [?]:
InChI=1/C21H22N2O4S/c1-4-23-17-12-9-15(20(25)27-6-3)13-18(17)28-21(23)22-19(24)14-7-10-16(11-8-14)26-5-2/h7-13H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,28,2,22,27,16,20,6,17,19,5,8,15,7,18,4,9,13,24,11,12,3,14,25,21,26,10/E:(7,8)(10,11)/rA:28nCCNCCCCCCSCNCOCCCCCCOCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s7;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.8762
Area:620.591
Solvation:-3.63859
Coulombic:-51.9138
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:398.476
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.97
LogP (Chemaxon):4.94

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