Chemical ID: 4636085

COc1ccc(cc1)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
Chemical ID:
4636085
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-4-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H13N3O4S/c1-22-12-5-2-10(3-6-12)15(21)18-17-20-19-16(25-17)11-4-7-13-14(8-11)24-9-23-13/h2-8H,9H2,1H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,18,4,8,19,22,24,6,17,3,20,21,9,15,12,11,14,13,10,2,25,23,16/E:(2,3)(5,6)/rA:25nCOCCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13N3O4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.37699
Area:558.744
Solvation:-5.5916
Coulombic:-49.1345
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.369
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.85
LogP (Chemaxon):2.75

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