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Chemical ID: 3869327
Chemical ID:
3869327
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H17N3O6S/c1-24-14-7-11(8-15(25-2)16(14)26-3)17(23)20-19-22-21-18(29-19)10-4-5-12-13(6-10)28-9-27-12/h4-8H,9H2,1-3H3,(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,22,23,26,4,6,28,21,5,24,25,3,7,8,13,19,16,15,18,17,14,2,11,9,29,27,20/E:(1,2)(7,8)(14,15)(24,25)/rA:29nCOCCCCCCOCOCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O6S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.71132 |
Area: | 626.072 |
Solvation: | -8.94047 |
Coulombic: | -61.7658 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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