Chemical ID: 6461854

CN(C)C(=O)CSc1nc2ccc(cc2s1)NC(=O)c3ccccc3OC
Chemical ID:
6461854
Name [?]:
N-[2-(dimethylcarbamoylmethylsulfanyl)benzothiazol-6-yl]-2-methoxy-benzamide
SMILES [?]:
CN(C)C(=O)CSc1nc2ccc(cc2s1)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C19H19N3O3S2/c1-22(2)17(23)11-26-19-21-14-9-8-12(10-16(14)27-19)20-18(24)13-6-4-5-7-15(13)25-3/h4-10H,11H2,1-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,27,22,23,21,24,12,11,14,6,13,20,10,25,15,4,18,8,17,9,2,5,19,26,7,16/E:(1,2)/rA:27nCNCCOCSCNCCCCCCSNCOCCCCCCOC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3O3S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.1
Area:625.029
Solvation:-5.52572
Coulombic:-49.7633
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:401.505
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.24
LogP (Chemaxon):3.39

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