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Chemical ID: 3869336
Chemical ID:
3869336
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxy-benzamide
SMILES [?]:
COc1cccc(c1C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4)OC
InChi [?]:
InChI=1/C18H15N3O5S/c1-23-12-4-3-5-13(24-2)15(12)16(22)19-18-21-20-17(27-18)10-6-7-11-14(8-10)26-9-25-11/h3-8H,9H2,1-2H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,27,5,4,6,18,19,22,24,17,20,3,7,21,8,9,15,12,11,14,13,10,2,26,25,23,16/E:(1,2)(4,5)(12,13)(23,24)/rA:27nCOCCCCCCCONCNNCSCCCCCCOCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s7;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53433 |
Area: | 590.054 |
Solvation: | -7.21702 |
Coulombic: | -55.6888 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.77 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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